Version2.1 2021-01-18T20:29:42Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc2c1NC(=O)[C@@]23[C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CCc5ccccc5 C15967850 RHF 6-31G(d) (6D,7F) Cc1cccc2c1NC(=O)[C@@]23[C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CCc5ccccc5 C01[X(C24H24N4O4)] 162 C1 528 NC(=O)C[C@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1C NC(=O)C[C@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1C Cc1cccc2c1NC(=O)[C@]23N[C@H](CC(N)=O)[C@@H]4[C@H]3C(=O)N(CCc5ccccc5)C4=O InChIKey=NUGIMNVLSBFQCM-BKJGLDIHSA-N InChI=1S/C24H24N4O4/c1-13-6-5-9-15-20(13)26-23(32)24(15)19-18(16(27-24)12-17(25)29)21(30)28(22(19)31)11-10-14-7-3-2-4-8-14/h2-9,16,18-19,27H,10-12H2,1H3,(H2,25,29)(H,26,32)/t16-,18-,19+,24+/m1/s1 InChI=1/C24H24N4O4/c1-13-6-5-9-15-20(13)26-23(32)24(15)19-18(16(27-24)12-17(25)29)21(30)28(22(19)31)11-10-14-7-3-2-4-8-14/h2-9,16,18-19,27H,10-12H2,1H3,(H2,25,29)(H,26,32)/t16-,18-,19+,24+/m1/s1/f/h26H,25H2 Cc1cccc2c1NC(=O)[C@@]23[C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CCc5ccccc5 C01[X(C24H24N4O4)] 162 C01 528 NC(=O)C[C@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1C NC(=O)C[C@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)CC[C]1[CH][CH][CH][CH][CH]1)C(=O)N[C]1[C]2[CH][CH][CH][C]1C C[C]1[CH][CH][CH][C]2[C]1NC(=O)[C@]23N[C@H](CC(N)=O)[C@@H]4[C@H]3C(=O)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O InChIKey=NUGIMNVLSBFQCM-BKJGLDIHSA-N InChI=1S/C24H24N4O4/c1-13-6-5-9-15-20(13)26-23(32)24(15)19-18(16(27-24)12-17(25)29)21(30)28(22(19)31)11-10-14-7-3-2-4-8-14/h2-9,16,18-19,27H,10-12H2,1H3,(H2,25,29)(H,26,32)/t16-,18-,19+,24+/m1/s1 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|2.506039|2.855479|2.616372|2.782809|3.390600|3.998572|3.530839|5.333619|5.166565|10.111501|5.395979|8.113729|0.174554|8.118690|0.172626|5.514205|0.157169|6.240106|4.096368|3.281518|5.760727|3.703707|13.841693|14.854626|53.358707| |2.987288|3.522432|3.184625|3.402671|4.274134|5.282148|4.535884|6.744938|6.638721|11.541253|7.262590|12.533959|0.250488|7.889808|0.166712|5.517410|0.149328|7.109152|3.936203|3.195059|5.547378|3.670243|8.271117|9.851446|18.852112|36.858105| |3.204479|3.710160|3.305580|3.420925|4.102076|5.011909|4.645316|6.891116|6.073940|10.324552|5.964112|7.860995|0.193027|5.329781|0.123269|4.223804|0.116676|5.809989|3.201507|2.722155|4.786544|3.206158|5.540871|7.498911|11.370227|16.007070|73.516695| |2.253992|2.476593|2.266976|2.355935|2.748062|3.163228|2.946083|4.493862|4.070196|8.259345|3.937162|5.073235|0.120979|5.076230|0.119943|4.011650|0.118901|4.708359|3.240774|2.745512|4.940146|3.162849|7.645200|11.806567|17.792215|7.652313|11.806196|36.858105| |2.268674|2.424923|2.171268|2.200772|2.521962|2.956013|2.874133|4.586787|4.129246|9.091496|3.656216|4.212307|0.099008|4.231885|0.098911|3.754936|0.118573|4.470928|3.058387|2.718618|5.083438|3.108993|5.779715|9.651869|10.449542|5.748706|9.544822|12.429703|36.858105| |1.998996|2.090284|1.892566|1.903038|2.126346|2.423965|2.394788|3.734804|3.168462|6.646199|2.849069|3.196474|0.078902|3.202869|0.078661|2.903587|0.089395|3.546484|2.489660|2.268690|4.241512|2.662018|4.102571|7.267363|6.801085|4.100318|7.249052|7.579337|12.588921|36.858105| |1.762169|1.839831|1.687439|1.706701|1.897558|2.126287|2.083501|3.194314|2.685907|5.541224|2.478824|2.762801|0.069146|2.879307|0.072497|2.650051|0.081236|3.190209|2.358323|2.170155|4.064218|2.563754|3.671948|6.940862|5.589501|3.347124|5.755934|5.696073|7.542377|13.700309|36.858105| |1.601005|1.653103|1.526588|1.536826|1.684154|1.861173|1.838624|2.782285|2.277348|4.587109|2.115102|2.323203|0.059371|2.390391|0.061368|2.221964|0.067035|2.729961|2.015790|1.879624|3.506215|2.260866|2.918404|5.471139|4.377337|2.749535|4.839096|4.185178|5.008306|7.889619|13.749757|36.858105| |1.606742|1.642087|1.514295|1.511936|1.639694|1.807264|1.807235|2.727003|2.188625|4.353571|2.017638|2.196924|0.056726|2.197531|0.056497|2.041895|0.061059|2.565802|1.841176|1.722938|3.202087|2.090483|2.612305|4.744393|4.007837|2.616336|4.755082|3.772547|4.422163|6.816047|7.932806|13.751599|36.858105| |1.779107|1.811574|1.656188|1.642243|1.779278|1.978035|1.997796|3.038425|2.425094|4.828046|2.200843|2.394885|0.061701|2.329634|0.059222|2.149449|0.064250|2.738142|1.900099|1.769626|3.284150|2.141127|2.752400|4.841320|4.387664|2.929931|5.495221|4.192961|5.009207|7.889358|6.892620|7.958516|13.749960|36.858105| |2.008137|2.065823|1.867311|1.854382|2.036536|2.305400|2.323733|3.599461|2.937540|5.981209|2.619751|2.885407|0.072897|2.774995|0.069034|2.529636|0.076424|3.203189|2.178892|2.005801|3.729530|2.393207|3.356990|5.773512|5.610729|3.688345|6.964957|5.715304|7.544982|13.698234|7.973139|6.892920|7.933084|13.751640|36.858105| |17.529000|8.828391|5.852115|4.276048|3.938896|4.561691|6.662194|8.478193|4.364861|6.589951|3.768882|3.133252|0.084564|2.577200|0.064936|2.631126|0.073372|4.249830|2.227987|2.156694|3.883000|2.724271|2.371469|3.710036|3.527395|3.103740|6.113940|2.368599|2.403206|2.129615|1.855695|1.688868|1.710805|1.917247|2.171899|0.500000| |17.531284|8.828893|5.833728|4.267862|3.937445|4.568641|6.687191|8.538077|4.362655|6.556227|3.785672|2.990379|0.079546|2.551021|0.064420|2.735286|0.076417|4.546193|2.354369|2.352093|4.261003|3.004380|2.301177|3.639730|3.300267|2.828806|5.279879|2.189281|2.243198|1.977015|1.753056|1.591676|1.590223|1.750681|1.972270|0.301506|0.500000| |17.591866|8.867028|7.195493|4.726698|3.939085|4.158968|5.579622|6.330904|3.518634|5.328789|3.298605|2.748182|0.076108|2.321328|0.059935|2.398617|0.065555|3.916358|2.097431|2.054169|3.646867|2.664172|2.096933|3.321390|3.027824|2.610488|4.963273|2.020999|2.021255|1.807811|1.609525|1.476161|1.486181|1.637113|1.824588|0.302274|0.302186|0.500000| |6.957665|8.943651|17.706281|8.958081|5.647523|4.984747|5.716058|5.632105|3.392661|5.005974|3.587206|3.029914|0.088452|2.525613|0.067011|2.558367|0.067066|4.270726|2.263563|2.161766|3.708240|2.852224|2.199568|3.455132|3.121190|2.726275|5.065606|2.028247|1.953888|1.731591|1.554641|1.420205|1.416017|1.544884|1.722328|0.151962|0.151208|0.221165|0.500000| |4.073084|5.605964|8.930586|17.728303|8.897505|5.674331|4.994315|4.990757|3.345304|4.926051|4.009316|3.541881|0.110803|2.954716|0.081591|2.908936|0.072706|4.886026|2.615771|2.404626|3.968849|3.214081|2.462583|3.837109|3.402364|2.977681|5.305364|2.144869|1.993450|1.746815|1.582293|1.435534|1.413298|1.525824|1.705479|0.099263|0.099018|0.112784|0.216774|0.500000| |3.519077|4.879228|5.635541|8.887505|17.692261|8.893814|5.637041|5.874659|4.427268|6.331002|6.496489|5.864445|0.200766|4.662489|0.131343|4.406760|0.102127|7.792778|3.790027|3.220133|5.114947|4.167289|3.497016|5.229649|4.663591|4.203102|6.916720|2.746639|2.467845|2.084588|1.880023|1.667973|1.613169|1.735582|1.978235|0.089796|0.089738|0.089803|0.124218|0.214315|0.500000| |6.653765|6.696260|4.542686|3.925874|4.259832|5.901514|8.910139|26.069087|9.241699|13.069344|5.775847|4.291775|0.105103|3.501849|0.083084|3.765593|0.110496|6.228472|2.974282|2.886130|5.360595|3.464685|3.208507|4.901483|4.778546|4.252767|7.983891|3.099419|3.274956|2.729159|2.328008|2.045565|2.024745|2.270811|2.676994|0.197386|0.196128|0.134203|0.106668|0.089358|0.098627|0.500000| |3.186194|4.059185|3.919894|4.607665|6.548974|7.479669|5.258208|6.639743|5.852286|8.549315|9.402490|6.787693|0.170907|6.862432|0.176062|9.307870|0.183036|25.863161|7.397607|5.927273|8.734187|7.023949|4.519269|6.764695|5.396337|4.492733|6.713163|3.062354|2.858956|2.330076|2.122321|1.840863|1.736915|1.843844|2.126838|0.081896|0.088164|0.078419|0.090200|0.110635|0.192451|0.109445|0.500000| |2.094131|2.393316|2.288970|2.511813|3.050945|3.337566|2.852351|4.067044|3.687141|6.752888|4.288291|4.554592|0.110776|6.923047|0.196203|8.947963|0.213654|7.641671|17.546565|9.027123|12.272129|8.582127|5.875894|11.073077|5.691181|3.779980|5.455692|3.380644|3.166892|2.593770|2.505925|2.129818|1.917226|1.954157|2.232770|0.056521|0.058785|0.052888|0.056499|0.064681|0.090711|0.074252|0.148256|0.500000| |2.282024|2.689991|2.642708|3.008247|3.763000|3.945543|3.203299|4.325447|3.803764|6.438500|4.864651|4.869456|0.125118|6.696572|0.208697|8.829602|0.174657|9.536314|17.510469|8.783400|10.410169|10.283904|4.768716|7.974779|5.051082|3.678324|5.402046|2.952418|2.725097|2.260441|2.142639|1.856771|1.711605|1.768454|2.010189|0.060327|0.063640|0.057874|0.064531|0.077788|0.116632|0.077086|0.220434|0.302209|0.500000| |2.042728|2.327018|2.298280|2.534985|2.948760|3.029882|2.642800|3.575922|2.951898|5.071024|3.410026|3.180331|0.083420|3.796435|0.109968|4.860317|0.118661|6.233494|7.319980|9.234274|10.834874|26.121795|3.140842|5.513938|3.588749|2.621209|4.073363|2.246545|2.168147|1.867572|1.802160|1.596797|1.479747|1.514191|1.685999|0.053364|0.058244|0.052656|0.057670|0.066892|0.087672|0.065980|0.140564|0.168983|0.232252|0.500000| |2.027374|2.249901|2.171231|2.313146|2.625416|2.781309|2.538859|3.539212|2.886493|5.079551|3.123911|2.821860|0.072498|3.264954|0.089643|4.276761|0.114335|5.584492|5.699113|9.435054|13.745715|26.041563|2.835132|5.026569|3.318453|2.413829|3.810684|2.126958|2.122857|1.842406|1.784850|1.586480|1.469944|1.500518|1.665159|0.052991|0.059014|0.052116|0.054910|0.060435|0.075026|0.066674|0.117254|0.137719|0.150536|0.310720|0.500000| |2.278146|2.491531|2.291126|2.369564|2.725220|3.095658|2.916841|4.372044|3.800667|7.395810|3.684356|4.709241|0.118216|4.359481|0.106488|3.473456|0.100242|4.280907|2.845594|2.440288|4.359829|2.870218|5.769606|8.861473|12.618547|7.309213|13.213662|17.637705|8.803604|6.898791|5.075415|4.002712|3.822229|4.444078|6.078578|0.067301|0.060653|0.057007|0.057220|0.060115|0.075234|0.084421|0.078725|0.081055|0.073741|0.057039|0.053884|0.500000| |2.013941|2.206800|2.054052|2.152746|2.494378|2.795557|2.580721|3.852219|3.419220|6.805985|3.417359|4.362024|0.107750|4.698861|0.117060|3.722885|0.108772|4.270962|3.158846|2.665870|4.760942|3.093626|7.263964|13.087919|12.607065|5.782688|8.890932|17.633953|8.803060|6.873783|6.030892|4.418760|3.809730|3.997222|5.073509|0.058235|0.054536|0.050738|0.051483|0.055186|0.070430|0.073980|0.078738|0.094450|0.080403|0.061490|0.057835|0.301468|0.500000| |2.196773|2.353143|2.110565|2.148402|2.475155|2.904383|2.801435|4.491410|4.124781|9.370279|3.667640|4.122665|0.095411|4.439841|0.102832|4.121374|0.136207|4.703614|3.387470|3.034613|5.788648|3.399835|6.204242|11.155016|9.550273|5.155661|8.083781|8.884016|17.572651|8.885196|7.131375|4.719744|3.970108|4.208038|5.659071|0.063725|0.061131|0.054390|0.052725|0.054124|0.067665|0.088642|0.082694|0.099229|0.081639|0.065146|0.064494|0.173785|0.212809|0.500000| |2.557726|2.713553|2.374309|2.367974|2.706351|3.255180|3.256721|5.403893|4.879675|11.215458|4.021487|4.429427|0.102718|4.168550|0.095757|3.809417|0.121227|4.738063|3.021366|2.724123|5.129112|3.119801|5.218598|8.215402|9.596214|6.172957|10.936675|8.881411|17.582509|8.872603|5.662211|4.208158|3.967106|4.711174|7.106883|0.076308|0.070286|0.062423|0.059020|0.058839|0.072049|0.108905|0.082984|0.084336|0.074944|0.060099|0.059328|0.211818|0.173781|0.303530|0.500000| |1.724796|1.814996|1.671769|1.703855|1.908068|2.134294|2.066292|3.157954|2.691871|5.572465|2.520525|2.819268|0.070095|3.050072|0.077043|2.826345|0.087301|3.317212|2.551649|2.342341|4.399567|2.744918|3.976435|7.934406|5.725549|3.327786|5.527624|5.570773|7.003083|8.914914|17.695551|8.927358|5.646275|4.960498|5.658252|0.049951|0.047868|0.043767|0.042681|0.043943|0.052908|0.063317|0.061256|0.076781|0.063759|0.053495|0.052990|0.129807|0.174405|0.214356|0.143847|0.500000| |1.479900|1.528035|1.420465|1.434253|1.567366|1.717660|1.690320|2.536487|2.067705|4.128494|1.942760|2.123242|0.054605|2.215523|0.057578|2.077768|0.062394|2.544570|1.921206|1.803532|3.361645|2.183668|2.674906|5.111686|3.886447|2.451546|4.269052|3.564877|4.088514|5.627812|8.924284|17.709674|8.911552|5.651875|4.961760|0.043082|0.040983|0.038093|0.036835|0.037407|0.043329|0.051686|0.047996|0.056793|0.049286|0.042922|0.042738|0.093901|0.107055|0.112064|0.096998|0.215820|0.500000| |1.488146|1.512798|1.403105|1.398866|1.505071|1.644061|1.647648|2.463260|1.952829|3.835578|1.812960|1.958321|0.051066|1.958356|0.050860|1.831946|0.054382|2.319031|1.671551|1.574880|2.919949|1.928937|2.284789|4.156830|3.448297|2.288670|4.168101|3.129598|3.538699|4.922008|5.641020|8.904853|17.712697|8.904277|5.641187|0.043935|0.040930|0.038496|0.036671|0.036515|0.041176|0.050922|0.043941|0.048280|0.043441|0.038028|0.037837|0.088639|0.088385|0.090387|0.090330|0.124145|0.214581|0.500000| |1.755544|1.769780|1.620710|1.596293|1.710637|1.889826|1.926620|2.907620|2.274254|4.452749|2.064845|2.222936|0.057934|2.131035|0.054511|1.974911|0.058522|2.556355|1.751614|1.639441|3.032445|2.000895|2.456281|4.273408|3.899278|2.689206|5.143761|3.573397|4.089273|5.627478|4.961561|5.651935|8.911087|17.709142|8.924387|0.052888|0.047814|0.045123|0.042266|0.041308|0.046162|0.060819|0.048118|0.049652|0.045633|0.039397|0.039056|0.107694|0.093864|0.096962|0.111842|0.107641|0.124139|0.214575|0.500000| 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