Version2.1 2021-01-07T23:07:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](C)[C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)c2ccco2)NC(=O)Nc3cccc(c3)C#N C35000545 RHF 6-31G(d) (6D,7F) CC[C@@H](C)[C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)c2ccco2)NC(=O)Nc3cccc(c3)C#N C01[X(C24H29N5O4)] 180 C1 553 CC[C@H]([C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)c1ccco1)NC(=O)Nc1cccc(c1)C#N)C CC[C@H]([C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)c1ccco1)NC(=O)Nc1cccc(c1)C#N)C CC[C@@H](C)[C@@H](NC(=O)Nc1cccc(c1)C#N)C(=O)N2CCN([C@H](C)C2)C(=O)c3occc3 InChIKey=ZJYQXJJNNAPWGX-CBGDNZLLSA-N InChI=1S/C24H29N5O4/c1-4-16(2)21(27-24(32)26-19-8-5-7-18(13-19)14-25)23(31)28-10-11-29(17(3)15-28)22(30)20-9-6-12-33-20/h5-9,12-13,16-17,21H,4,10-11,15H2,1-3H3,(H2,26,27,32)/t16-,17-,21-/m1/s1 InChI=1/C24H29N5O4/c1-4-16(2)21(27-24(32)26-19-8-5-7-18(13-19)14-25)23(31)28-10-11-29(17(3)15-28)22(30)20-9-6-12-33-20/h5-9,12-13,16-17,21H,4,10-11,15H2,1-3H3,(H2,26,27,32)/t16-,17-,21-/m1/s1/f/h26-27H CC[C@@H](C)[C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)c2ccco2)NC(=O)Nc3cccc(c3)C#N C01[X(C24H29N5O4)] 180 C01 553 CC[C@H]([C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)c1ccco1)NC(=O)Nc1cccc(c1)C#N)C CC[C@H]([C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)C1=[CH][CH]=CO1)NC(=O)N[C]1[CH][CH][CH][C]([CH]1)C#N)C CC[C@@H](C)[C@@H](NC(=O)N[C]1[CH][CH][CH][C]([CH]1)C#N)C(=O)N2CCN([C@H](C)C2)C(=O)c3occc3 InChIKey=ZJYQXJJNNAPWGX-CBGDNZLLSA-N InChI=1S/C24H29N5O4/c1-4-16(2)21(27-24(32)26-19-8-5-7-18(13-19)14-25)23(31)28-10-11-29(17(3)15-28)22(30)20-9-6-12-33-20/h5-9,12-13,16-17,21H,4,10-11,15H2,1-3H3,(H2,26,27,32)/t16-,17-,21-/m1/s1 InChI=1/C24H29N5O4/c1-4-16(2)21(27-24(32)26-19-8-5-7-18(13-19)14-25)23(31)28-10-11-29(17(3)15-28)22(30)20-9-6-12-33-20/h5-9,12-13,16-17,21H,4,10-11,15H2,1-3H3,(H2,26,27,32)/t16-,17-,21-/m1/s1/f/h26-27H 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CC[C@@H](C)[C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)c2ccco2)NC(=O)Nc3cccc(c3)C#N C35000545 RHF 6-31G(d) (6D,10F) C1 451.221955 |X|Y|Z| 132.210396 59.808366 42.150159 69.333361 23 6 7 8 18 4 1 |36.858105| |12.439172|36.858105| |7.297481|12.352783|36.858105| |7.086923|8.900059|17.518371|0.500000| |4.903118|7.553960|12.420120|0.248440|36.858105| |5.598454|7.290996|12.254766|0.246826|7.578147|36.858105| |4.393849|5.433442|8.884401|0.214211|7.234085|17.677726|0.500000| |5.825548|5.986387|7.380718|0.192063|4.882977|12.408930|0.245957|36.858105| |5.596591|5.429696|5.653769|0.142197|4.058088|8.046241|0.168690|15.750014|73.516695| |5.035394|4.778983|5.886806|0.180579|4.194077|7.647591|0.196405|14.100467|15.110307|53.358707| |4.259387|4.234224|5.586007|0.190497|4.312764|6.408694|0.193957|7.598508|9.396536|17.815925|36.858105| |3.206848|3.173865|3.917823|0.123865|3.322899|4.544808|0.142111|5.279139|7.434624|10.543250|12.446092|36.858105| 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|2.264362|2.208990|2.541991|0.079054|2.325442|2.693225|0.081203|2.916252|4.554363|4.911375|4.519679|6.410607|9.055265|4.430619|0.114304|3.636191|3.827372|7.689972|9.639117|14.095863|8.620627|8.620830|14.239569|73.516695| |4.715855|6.224759|7.636082|0.155775|6.311361|13.148895|0.260026|7.925419|13.005867|7.120310|4.398903|3.528459|4.142741|3.305980|0.098059|3.956130|2.713178|2.593836|4.318951|2.314223|2.049265|1.899769|2.017759|4.066038|53.358707| |3.547888|4.467772|5.443192|0.121228|5.404547|7.804364|0.216237|5.484971|9.119071|5.680891|3.773296|3.237780|3.769636|2.942917|0.089337|3.301605|2.454200|2.364223|3.895514|2.158007|1.915247|1.808747|1.943636|3.881880|18.993720|36.858105| |3.176748|3.938988|5.076620|0.118860|5.473920|6.852959|0.230357|4.835576|7.593101|5.430185|3.869739|3.400255|3.832439|2.887761|0.088029|3.133430|2.387970|2.400019|3.889000|2.234407|1.977710|1.892387|2.058591|4.098736|11.461405|15.844871|73.516695| 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|1.971186|2.222103|2.315056|0.057532|2.392547|2.615047|0.072489|2.379420|4.375826|2.833628|1.945493|1.841125|2.313382|1.801671|0.054149|1.891130|1.645228|1.522218|2.575327|1.429515|1.309637|1.265884|1.346785|2.594366|4.362242|3.887328|6.420999|7.072018|7.885043|13.791352|36.858105| |1.844825|2.080354|2.213978|0.055638|2.326509|2.492874|0.070906|2.251658|4.050153|2.729501|1.911781|1.832271|2.283584|1.753409|0.052848|1.814692|1.595969|1.503465|2.525407|1.426600|1.307292|1.274446|1.363943|2.615860|4.034021|3.659041|6.431337|6.172574|6.801626|7.942006|13.779693|36.858105| |1.959391|2.237427|2.451402|0.061505|2.614743|2.801288|0.081777|2.472851|4.351761|2.999338|2.127116|2.040708|2.498260|1.899745|0.057626|1.958988|1.702745|1.631460|2.712733|1.553626|1.415364|1.384144|1.492818|2.872109|4.517595|4.314468|8.033543|6.988699|7.951900|6.949368|8.008563|13.731178|36.858105| |2.277746|2.656146|2.975922|0.073169|3.177622|3.520637|0.103620|3.004033|5.237014|3.551553|2.496412|2.351720|2.833213|2.164977|0.066065|2.263147|1.903892|1.826332|3.021202|1.723417|1.556630|1.511182|1.633458|3.176393|5.935633|6.283592|11.810480|10.520591|13.705854|7.941400|6.848605|7.841450|13.706723|36.858105| |1.783772|2.018719|2.233929|0.057122|2.407120|2.510785|0.074741|2.231227|3.864482|2.776418|2.014669|1.966486|2.399559|1.794342|0.054298|1.821783|1.612470|1.576638|2.608258|1.522292|1.391632|1.376017|1.491763|2.845701|3.864863|3.563852|6.985146|5.285762|5.129984|4.548425|5.144432|7.791094|13.165033|7.803278|36.858105| |1.655047|1.857914|2.060414|0.053404|2.226470|2.284796|0.068502|2.047039|3.519330|2.591467|1.907421|1.884189|2.300927|1.701395|0.051294|1.710395|1.535115|1.521725|2.512038|1.484470|1.362520|1.358514|1.476604|2.794882|3.418920|3.061708|6.079637|4.374360|3.965986|3.577820|3.976837|5.483089|7.374528|5.480185|16.765984|53.358707| |17.526919|8.768576|6.705305|0.212621|4.679966|5.022692|0.116104|5.273398|8.489496|6.909287|4.578019|3.392076|4.361783|3.334076|0.084951|4.440202|2.853762|3.075528|5.539769|2.693578|2.509393|2.201775|2.183940|4.324949|5.499368|3.175513|5.241570|3.740804|2.293145|2.079721|1.811763|1.717644|1.833382|2.113495|1.692897|2.157760|0.500000| |17.612896|8.703642|6.428545|0.172726|4.321095|5.867386|0.125514|7.134868|13.231728|8.097755|4.555751|3.440719|4.518360|3.735235|0.097075|5.320939|3.196000|3.041113|5.481106|2.576649|2.340085|2.056698|2.076403|4.181766|6.757836|3.664162|5.735784|4.378322|2.600900|2.368567|2.022138|1.882706|1.995047|2.325542|1.807057|2.275072|0.300958|0.500000| |17.545531|8.825715|5.402549|0.143617|4.119506|4.367846|0.099182|4.495281|8.128795|5.399153|3.437532|2.723516|3.563421|2.814963|0.073820|3.628729|2.506665|2.489818|4.518086|2.199520|2.061360|1.841724|1.835919|3.597677|5.418589|3.120529|4.961978|3.847468|2.349777|2.182600|1.887439|1.755490|1.840486|2.110836|1.674355|2.116641|0.302282|0.303104|0.500000| |8.942313|17.536580|8.933907|0.204726|7.529201|5.469900|0.124924|4.517764|7.370941|5.265838|3.635481|2.817584|3.456118|2.609389|0.070496|3.207108|2.246142|2.374697|4.127728|2.173914|2.030111|1.862389|1.887181|3.667921|6.680908|3.858323|6.258962|4.516342|2.724179|2.444654|2.098484|1.977284|2.118648|2.477308|1.929697|2.432915|0.210431|0.173474|0.219550|0.500000| |8.823838|17.542900|8.812919|0.174960|6.530761|6.946397|0.142319|5.693388|10.039239|5.870101|3.711259|2.900236|3.584745|2.825299|0.078080|3.543206|2.423136|2.387855|4.142808|2.137303|1.958151|1.791647|1.839050|3.627790|9.821757|4.992257|7.362288|5.897000|3.331078|2.976406|2.461078|2.259589|2.406716|2.880929|2.128539|2.634667|0.172637|0.210556|0.211147|0.305663|0.500000| |4.461045|6.900364|8.765014|0.173935|17.568707|6.738991|0.173414|4.446331|6.953607|5.024233|3.637454|2.922600|3.396971|2.519823|0.071402|2.918220|2.127119|2.253216|3.767825|2.110695|1.935618|1.829200|1.914148|3.722331|9.345861|6.156120|10.554506|6.485704|3.826437|3.179510|2.673628|2.571319|2.883775|3.553895|2.598956|3.223476|0.112992|0.111310|0.108701|0.193077|0.192348|0.500000| |4.022700|5.472425|8.724718|0.210834|17.563781|7.044784|0.223386|4.623496|6.699342|5.644872|4.522483|3.568166|3.923057|2.785868|0.078884|3.152462|2.287992|2.582850|4.202145|2.464116|2.236388|2.130638|2.261190|4.416331|7.848851|5.454967|10.987262|5.484198|3.378527|2.772917|2.400159|2.385309|2.742150|3.348885|2.573078|3.265903|0.109943|0.102863|0.094994|0.147784|0.136627|0.302319|0.500000| |4.734268|6.889557|8.806034|0.217186|17.553965|5.501266|0.146449|4.041512|6.149291|4.963773|3.827560|3.008602|3.488301|2.506403|0.069004|2.908725|2.116081|2.380454|3.990841|2.265051|2.110465|1.990341|2.052796|3.947894|6.426312|4.154446|7.488279|4.589976|2.855138|2.464328|2.149213|2.095967|2.323094|2.739867|2.168404|2.762889|0.130891|0.111216|0.114214|0.224986|0.158473|0.301760|0.301242|0.500000| |4.469712|4.236034|5.318075|0.196280|4.132042|5.311394|0.151491|6.056297|8.096356|12.441105|17.513529|8.862128|9.419743|5.740702|0.138013|6.894472|4.117200|6.213701|9.438973|5.183795|4.267512|3.565094|3.697606|8.076337|5.173123|3.253323|5.877673|3.648533|2.296003|2.012584|1.782840|1.749010|1.926633|2.229407|1.832852|2.374768|0.142894|0.128630|0.100183|0.103633|0.099823|0.095527|0.117203|0.106921|0.500000| |4.171788|4.498756|6.583529|0.224589|5.282693|7.575689|0.264954|7.187415|8.793527|12.358197|17.684934|8.908808|7.672418|4.987993|0.137608|5.636903|3.575290|4.553066|6.823286|4.085603|3.381853|3.059317|3.347146|7.194026|6.696927|4.300000|8.181281|4.509917|2.791164|2.358250|2.064767|2.044440|2.309459|2.749018|2.192761|2.822120|0.122247|0.118912|0.093664|0.108416|0.109127|0.119192|0.163320|0.125640|0.302993|0.500000| |2.904332|2.907318|3.579720|0.114544|3.176857|3.931126|0.124522|4.238255|6.130232|7.669946|8.885814|17.696326|12.351597|5.682277|0.150884|4.946811|4.127159|7.295426|9.053914|7.438401|5.189733|4.687516|5.707880|14.894694|4.245696|2.927949|5.583738|3.344308|2.193951|1.914906|1.732895|1.741045|1.943710|2.215318|1.900605|2.506056|0.086557|0.084120|0.069474|0.073579|0.073402|0.077127|0.096554|0.081603|0.216691|0.214634|0.500000| |2.975181|3.023922|3.745247|0.112621|3.254083|4.608414|0.149796|5.239830|7.519050|9.416704|8.843110|17.578134|12.499687|7.214592|0.232901|5.842609|4.748783|5.795159|7.853690|5.021042|3.749551|3.418775|4.036199|9.681057|5.045078|3.519008|6.683152|3.975005|2.576915|2.216170|1.981754|1.984526|2.232703|2.589494|2.154438|2.804058|0.084830|0.089138|0.070886|0.074380|0.078761|0.081249|0.098506|0.080308|0.173851|0.216229|0.303364|0.500000| |4.376976|3.794104|3.967060|0.113770|3.048724|4.762414|0.118629|7.721184|15.093006|12.531064|5.680387|4.979767|7.635275|8.825542|0.214069|17.701353|6.915691|4.542693|8.153691|3.399882|2.867561|2.444448|2.535746|5.430527|5.525469|3.349129|5.474719|4.048267|2.495594|2.261601|1.966755|1.862791|1.988848|2.296099|1.827270|2.318467|0.117728|0.156165|0.103691|0.087582|0.101360|0.079003|0.081760|0.076429|0.141889|0.127439|0.109111|0.131589|0.500000| |4.569886|3.786921|4.016151|0.125637|3.083498|4.336337|0.111512|6.170379|9.954664|12.391298|6.905570|5.771805|9.480215|8.851814|0.175181|17.548615|6.705994|6.275472|11.997148|4.336953|3.639346|2.939652|2.963535|6.421733|4.735516|2.913427|4.943878|3.463598|2.174318|1.966772|1.736639|1.667800|1.789921|2.046458|1.674090|2.150758|0.136649|0.152585|0.106513|0.089915|0.095028|0.077086|0.083032|0.079711|0.201306|0.141135|0.128885|0.133899|0.301036|0.500000| |2.437783|2.254666|2.431421|0.071643|2.097080|2.743706|0.076830|3.386763|5.867171|5.633058|3.893615|4.725834|9.596584|8.829935|0.210686|5.477727|17.572035|6.312853|11.220241|4.590282|3.676768|3.095694|3.277013|7.309422|3.328146|2.264334|3.976462|2.818707|1.873575|1.723243|1.571573|1.537746|1.642512|1.819272|1.571472|2.050969|0.069435|0.075760|0.061345|0.056335|0.060093|0.054510|0.059145|0.054332|0.101658|0.090575|0.112653|0.127295|0.139997|0.140118|0.500000| |2.745071|2.496104|2.628456|0.075731|2.214191|3.033601|0.082016|3.953690|7.318433|6.303088|3.880020|4.226870|7.584650|8.932109|0.226466|6.696772|17.549323|4.726069|8.731045|3.525520|2.947316|2.521472|2.635747|5.679022|3.750172|2.495169|4.248593|3.142215|2.054508|1.902423|1.712008|1.647743|1.744727|1.948336|1.638526|2.111574|0.076103|0.088474|0.069162|0.061218|0.067620|0.058226|0.061309|0.056799|0.099603|0.090749|0.097582|0.116591|0.200909|0.159776|0.301656|0.500000| |2.839998|2.508158|2.628636|0.078378|2.205735|2.886762|0.078065|3.684231|6.487639|6.229262|4.087709|4.432049|8.754944|8.727081|0.174580|6.881075|17.664381|6.430824|14.156740|4.375184|3.675260|2.963729|2.985333|6.466399|3.451694|2.272542|3.917155|2.822631|1.846390|1.706669|1.543074|1.493010|1.584637|1.764346|1.501461|1.948833|0.081895|0.090027|0.071488|0.062266|0.066083|0.056995|0.060889|0.057641|0.112441|0.092615|0.105194|0.111917|0.176735|0.200201|0.301643|0.300501|0.500000| |2.299221|2.128017|2.310538|0.072966|2.080259|2.302503|0.065597|2.527907|4.075374|4.171063|3.539725|3.930311|6.146707|3.578065|0.085662|3.289256|3.431772|6.566133|12.063372|8.857211|17.819549|8.442103|5.860397|10.458611|2.683815|1.826820|3.318219|2.225448|1.492598|1.366562|1.261503|1.252811|1.348028|1.480074|1.319487|1.754093|0.071079|0.065532|0.058341|0.056194|0.053825|0.052060|0.059176|0.057118|0.111977|0.086451|0.119228|0.091325|0.078378|0.101642|0.097060|0.079873|0.102821|0.500000| |1.860915|1.798593|1.984748|0.061440|1.872361|1.985694|0.058111|2.081312|3.353657|3.294142|2.840014|3.240521|4.560737|2.694151|0.069195|2.452659|2.544372|4.062954|6.600624|5.844106|8.456690|17.807362|8.818625|10.449878|2.362664|1.659700|3.084222|2.031114|1.390146|1.270907|1.189179|1.198782|1.297402|1.407347|1.294136|1.745089|0.056283|0.052241|0.047598|0.048231|0.046075|0.047237|0.054562|0.051600|0.084900|0.074131|0.104716|0.080097|0.060130|0.071289|0.074142|0.061801|0.071847|0.192507|0.500000| |1.883194|1.872166|2.133659|0.065180|2.034436|2.217899|0.067143|2.300071|3.655215|3.647618|3.231941|4.042659|5.322547|3.025483|0.081410|2.633897|2.740640|4.243825|6.236150|6.043473|5.825702|8.612034|17.831697|16.550112|2.639928|1.896689|3.606480|2.299559|1.584806|1.429471|1.339819|1.366789|1.500843|1.632539|1.514029|2.054373|0.055786|0.053381|0.047553|0.049572|0.048462|0.051460|0.060925|0.054732|0.090365|0.086305|0.139345|0.104774|0.064260|0.072731|0.081619|0.066869|0.073216|0.123173|0.195220|0.500000| |4.868757|5.961707|6.258593|0.135220|5.002404|9.274907|0.187089|7.902954|15.954629|6.909798|4.034068|3.299554|4.030182|3.329951|0.098542|4.061713|2.789132|2.533896|4.289288|2.229533|1.979498|1.821708|1.921345|3.873958|25.995558|9.376994|10.915154|10.650758|4.977832|4.158255|3.204428|2.881884|3.123924|3.983064|2.648218|3.186728|0.111913|0.150029|0.116589|0.128724|0.205232|0.149967|0.125182|0.111496|0.098406|0.118492|0.080269|0.095716|0.121637|0.098771|0.069042|0.080278|0.072582|0.053315|0.046302|0.051097|0.500000| |3.260288|3.897394|4.026788|0.092502|3.872279|4.991607|0.125290|4.290071|8.249877|4.528299|2.901048|2.559920|3.160746|2.543303|0.076360|2.860931|2.226836|2.027799|3.432349|1.840091|1.657529|1.560104|1.652496|3.265194|10.912975|9.419559|10.856880|26.076812|9.372540|7.686976|4.938388|4.080586|4.302086|5.751981|3.328788|3.820867|0.078726|0.095085|0.083964|0.095161|0.130751|0.125047|0.101780|0.090197|0.072232|0.086180|0.064497|0.075878|0.084595|0.071277|0.056928|0.064593|0.057892|0.044521|0.040126|0.044715|0.246527|0.500000| |2.400038|2.726312|2.753322|0.066723|2.752274|3.157854|0.083563|2.885204|5.513496|3.298958|2.186748|2.014651|2.545077|2.025963|0.060631|2.192011|1.840908|1.665624|2.840403|1.536324|1.402091|1.335796|1.411567|2.745961|5.639307|4.824016|7.110669|10.047453|8.900884|17.697441|8.956070|5.655648|4.989970|5.645721|3.618460|4.050882|0.059644|0.069174|0.064046|0.070056|0.087400|0.086917|0.074096|0.067722|0.055578|0.063981|0.051796|0.059705|0.064642|0.055645|0.047983|0.053712|0.048101|0.037745|0.034697|0.038555|0.122015|0.236623|0.500000| |1.847436|2.054982|2.103721|0.052648|2.156991|2.340610|0.064258|2.167047|4.024317|2.600333|1.781178|1.690080|2.147758|1.677194|0.050098|1.759591|1.549799|1.423843|2.424778|1.337286|1.231261|1.189442|1.259377|2.417191|3.839391|3.277215|5.390957|5.748273|5.630612|8.956014|17.729092|8.926491|5.671679|4.940360|4.163615|4.627034|0.047190|0.052658|0.049647|0.054201|0.063203|0.066517|0.059590|0.054515|0.045712|0.052028|0.044257|0.050180|0.051068|0.045174|0.041164|0.044945|0.040571|0.033072|0.031132|0.034766|0.079650|0.117093|0.217041|0.500000| |1.671748|1.865080|1.973671|0.050153|2.073833|2.190358|0.062374|2.002254|3.597313|2.462090|1.736900|1.679235|2.107037|1.610095|0.048322|1.654007|1.478842|1.397592|2.352890|1.333924|1.228563|1.203006|1.285644|2.450265|3.458319|3.041410|5.408925|4.916447|4.917361|5.640278|8.881746|17.748952|8.896082|5.606570|7.164363|7.513024|0.043521|0.047286|0.044424|0.049604|0.055793|0.063007|0.059124|0.052579|0.044443|0.051325|0.044609|0.050328|0.047053|0.042481|0.039803|0.042358|0.038541|0.032731|0.031554|0.035902|0.068893|0.092466|0.124178|0.213647|0.500000| 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