Version2.1 2020-12-25T20:28:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 21-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1c(sc(c1C(=O)OCC)NC(=O)CN2C(=O)[C@@]3(CCCc4c3cccc4)NC2=O)C C08624082 RHF 6-31G(d) (6D,7F) CCc1c(sc(c1C(=O)OCC)NC(=O)CN2C(=O)[C@@]3(CCCc4c3cccc4)NC2=O)C C01[X(C24H27N3O5S1)] 174 C1 553 CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(C2=O)CCCc2c3cccc2)sc(c1CC)C CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(C2=O)CCCc2c3cccc2)sc(c1CC)C CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc34)C2=O)sc(C)c1CC InChIKey=NGBWHISYCONXMQ-DEOSSOPVSA-N InChI=1S/C24H27N3O5S/c1-4-16-14(3)33-20(19(16)21(29)32-5-2)25-18(28)13-27-22(30)24(26-23(27)31)12-8-10-15-9-6-7-11-17(15)24/h6-7,9,11H,4-5,8,10,12-13H2,1-3H3,(H,25,28)(H,26,31)/t24-/m0/s1 InChI=1/C24H27N3O5S/c1-4-16-14(3)33-20(19(16)21(29)32-5-2)25-18(28)13-27-22(30)24(26-23(27)31)12-8-10-15-9-6-7-11-17(15)24/h6-7,9,11H,4-5,8,10,12-13H2,1-3H3,(H,25,28)(H,26,31)/t24-/m0/s1/f/h25-26H CCc1c(sc(c1C(=O)OCC)NC(=O)CN2C(=O)[C@@]3(CCCc4c3cccc4)NC2=O)C C01[X(C24H27N3O5S1)] 174 C01 553 CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(C2=O)CCCc2c3cccc2)sc(c1CC)C CCOC(=O)[C]1[C](SC(=[C]1CC)C)NC(=O)CN1C(=O)N[C@@]2(C1=O)CCC[C]1[C]2[CH][CH][CH][CH]1 CCOC(=O)[C]1[C](NC(=O)CN2C(=O)N[C@]3(CCC[C]4[CH][CH][CH][CH][C]34)C2=O)SC(=C1CC)C InChIKey=NGBWHISYCONXMQ-DEOSSOPVSA-N InChI=1S/C24H27N3O5S/c1-4-16-14(3)33-20(19(16)21(29)32-5-2)25-18(28)13-27-22(30)24(26-23(27)31)12-8-10-15-9-6-7-11-17(15)24/h6-7,9,11H,4-5,8,10,12-13H2,1-3H3,(H,25,28)(H,26,31)/t24-/m0/s1 InChI=1/C24H27N3O5S/c1-4-16-14(3)33-20(19(16)21(29)32-5-2)25-18(28)13-27-22(30)24(26-23(27)31)12-8-10-15-9-6-7-11-17(15)24/h6-7,9,11H,4-5,8,10,12-13H2,1-3H3,(H,25,28)(H,26,31)/t24-/m0/s1/f/h25-26H 3565.0968834079 -1859.8483414 1-A 22018.3989 124 429 553 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|1.509866|1.601960|1.828345|1.890068|16.146276|2.349824|2.036164|1.970025|3.779579|3.088095|1.650587|1.462458|3.733510|3.348485|6.055161|4.032133|7.649313|7.558046|10.975500|12.382185|36.858105| |1.426277|1.525374|1.726638|1.786444|15.042253|2.167178|1.901462|1.840123|3.499743|2.914042|1.561508|1.395135|3.370600|2.938708|5.345157|3.387762|5.865911|5.901643|10.354126|7.492278|12.501637|36.858105| |1.380689|1.477713|1.669115|1.751832|14.733944|2.057041|1.805901|1.721129|3.218744|2.743298|1.459032|1.315678|3.120585|2.706124|5.101848|2.952382|4.989126|4.785990|8.315404|6.336810|7.649105|12.493221|36.858105| |1.494080|1.606576|1.837606|1.961487|16.884812|2.296403|1.979703|1.849086|3.425895|2.924307|1.533733|1.379605|3.466735|3.080507|6.067188|3.237846|5.564004|5.375032|8.945620|7.465001|6.628912|7.523475|12.559833|36.858105| |1.648108|1.772152|2.061018|2.209837|19.639447|2.677690|2.251398|2.083580|3.880401|3.244299|1.686996|1.500980|4.136111|3.858205|7.818756|4.076410|7.550938|7.547613|10.983360|12.442246|7.459583|6.578833|7.469745|13.680920|36.858105| |1.775662|1.915499|2.256608|2.481090|22.704538|2.947673|2.433801|2.191762|4.011468|3.399349|1.739983|1.550467|4.446079|4.194853|9.247990|4.052911|7.052697|6.091852|9.115381|7.555482|4.962675|4.453246|4.986337|7.908003|13.651893|36.858105| |1.701806|1.840344|2.143402|2.390647|21.336055|2.668230|2.248698|2.009938|3.616418|3.165412|1.617486|1.460386|3.856841|3.444729|7.508495|3.222415|5.184775|4.335579|7.074542|5.009469|3.839701|3.716724|4.420565|6.819570|7.888205|13.816703|36.858105| |1.533539|1.656399|1.894763|2.084236|17.924659|2.289822|1.977255|1.796401|3.238961|2.865124|1.480398|1.347406|3.296399|2.857024|5.919201|2.757076|4.387319|3.771608|6.423434|4.416502|3.712100|3.862963|5.024939|7.875276|6.845505|7.969394|13.729198|36.858105| |1.450564|1.562941|1.776884|1.918683|16.328038|2.159215|1.877936|1.736983|3.171184|2.772820|1.448322|1.315423|3.167801|2.747255|5.498591|2.766473|4.502409|4.055747|6.995346|4.988366|4.469076|5.013607|7.597741|13.664317|7.946676|6.926587|7.965126|13.817156|36.858105| |1.744432|1.834603|2.141360|2.245264|19.978178|2.877902|2.407195|2.273893|4.345750|3.494591|1.831497|1.605833|4.669900|4.489325|8.456122|5.347100|11.818054|8.313569|9.795674|13.094447|7.758495|5.003354|4.493084|5.179151|7.663382|6.509748|4.474466|3.779126|3.969210|53.358707| |1.953841|2.051210|2.432661|2.525984|22.940229|3.438237|2.810295|2.658615|5.162746|3.999050|2.081663|1.794997|5.864808|5.949603|10.563252|7.699062|18.634022|8.309100|9.867502|8.081694|5.559262|4.016803|3.558946|4.022091|5.558017|5.356729|3.887284|3.236514|3.279888|19.191174|36.858105| |2.040454|2.103735|2.489646|2.570063|23.053996|3.485218|2.877948|2.731206|5.294669|4.112038|2.139601|1.842796|5.858612|5.592365|9.692268|6.671186|11.308199|5.555844|7.500811|5.421466|4.226412|3.235369|2.940191|3.275070|4.248295|4.329268|3.364867|2.818154|2.795628|11.301527|15.981957|73.516695| |4.895673|6.141991|7.395113|12.638533|48.551048|4.833352|5.012510|3.685815|5.492108|6.188295|2.764716|2.593766|4.927382|3.224195|6.068689|2.570892|3.152505|2.176565|3.856028|1.977835|1.716470|1.638608|1.632255|1.830091|2.028280|2.291124|2.274794|2.004769|1.824699|2.737977|2.205939|3.979336|36.858105| |17.550802|8.768650|6.774532|5.769397|28.744290|4.037384|5.000803|4.299633|6.143942|8.222027|3.638964|3.588244|4.377297|2.725456|4.731659|2.316942|2.776796|1.859451|3.256636|1.692763|1.508657|1.419815|1.383229|1.505996|1.665484|1.811619|1.744666|1.563747|1.468366|2.402757|1.973047|3.689087|5.412933|0.500000| |17.588239|8.757999|6.771666|4.940564|26.989479|4.333774|5.901703|5.847904|7.943166|12.602084|5.292541|5.124483|4.812493|2.876705|4.785007|2.494701|2.913904|1.930424|3.397201|1.730285|1.552969|1.456860|1.398967|1.507189|1.670308|1.787096|1.693367|1.523904|1.450812|2.454666|2.041517|3.824814|4.128120|0.301833|0.500000| |17.538417|8.788219|5.474795|4.382176|23.037500|3.406279|4.339265|4.156095|5.939321|8.946377|4.124883|4.511236|3.838776|2.389019|4.079568|2.092386|2.506814|1.698984|3.016150|1.541343|1.394338|1.324975|1.284744|1.381659|1.510399|1.616801|1.558836|1.418229|1.346049|2.161443|1.760657|3.255506|4.133705|0.301239|0.301473|0.500000| |8.881021|17.576182|8.982650|7.308691|31.444846|4.281352|5.479803|4.480151|6.217406|8.684772|3.704876|3.689672|4.485308|2.774226|4.848895|2.329261|2.786198|1.916527|3.447116|1.719620|1.532804|1.470437|1.437485|1.566961|1.715280|1.863147|1.815588|1.641833|1.539961|2.370854|1.921765|3.480561|7.152215|0.212366|0.173266|0.213204|0.500000| |8.850030|17.640387|8.896220|5.788878|29.051816|4.602678|6.655167|6.244406|8.024773|14.275646|5.455664|5.412769|4.922180|2.918213|4.884086|2.497389|2.912482|1.987643|3.603881|1.753582|1.574870|1.508106|1.452159|1.564971|1.716109|1.831771|1.754452|1.593282|1.517120|2.412269|1.976707|3.577756|4.767420|0.173132|0.209377|0.213959|0.305417|0.500000| |4.105503|4.004148|3.951365|3.131656|20.791026|3.809364|4.760376|7.247999|13.047865|16.520880|17.625737|8.811574|5.022662|2.961430|4.578643|2.819300|3.171921|2.085262|3.730491|1.817343|1.672931|1.567253|1.457865|1.528747|1.688732|1.736264|1.603151|1.463979|1.435934|2.551281|2.147881|3.977182|2.586969|0.096868|0.141021|0.105363|0.091192|0.123974|0.500000| |3.678011|3.977207|3.949350|3.135027|20.871999|3.831126|4.773450|7.287941|13.184784|16.520674|17.629772|8.813947|5.063942|2.984474|4.608823|2.843663|3.192425|2.148677|3.945440|1.845557|1.705146|1.623011|1.505967|1.573252|1.724362|1.761699|1.632566|1.501914|1.479550|2.530265|2.105980|3.797021|2.588893|0.086492|0.115941|0.095742|0.092603|0.131236|0.302476|0.500000| |5.212235|4.694750|3.891111|3.066352|18.701770|3.110779|3.960448|4.894376|7.489738|12.859212|8.843892|17.576328|3.831722|2.346188|3.812885|2.172886|2.547628|1.718738|3.085784|1.533284|1.414943|1.344647|1.274921|1.342089|1.462259|1.520008|1.436528|1.321746|1.284101|2.137845|1.755253|3.231655|2.677540|0.113925|0.172634|0.152209|0.108297|0.154105|0.210997|0.172948|0.500000| |3.600821|3.524902|3.148721|2.576499|16.477755|2.765820|3.360525|4.278175|7.170767|10.210186|8.906381|17.556582|3.563665|2.215578|3.564723|2.116013|2.485032|1.690468|3.065281|1.501482|1.403649|1.341602|1.261340|1.312696|1.420995|1.456438|1.371194|1.272682|1.249534|2.075104|1.695448|3.091582|2.260374|0.083895|0.113101|0.102361|0.084912|0.115300|0.211770|0.211799|0.300817|0.500000| |4.405509|4.649485|3.888605|3.069199|18.760802|3.122839|3.968042|4.907322|7.517372|12.858859|8.847074|17.572875|3.850541|2.357938|3.830676|2.184373|2.558610|1.754148|3.205272|1.550375|1.434547|1.379718|1.307020|1.372183|1.485466|1.537189|1.457770|1.349692|1.315273|2.125587|1.732234|3.132568|2.679281|0.097887|0.131496|0.126643|0.110655|0.168771|0.172947|0.211202|0.300756|0.300858|0.500000| |3.278636|3.650862|4.761189|4.283831|37.649890|9.511051|7.374109|7.645247|17.874997|8.931190|4.244369|3.211099|25.918980|9.285967|10.798041|7.578772|6.619011|3.951928|6.954289|3.098160|2.644488|2.391287|2.180227|2.367334|2.778794|2.898279|2.523958|2.203055|2.151167|4.355365|4.003902|7.180406|3.211349|0.086291|0.099601|0.078169|0.087457|0.100632|0.119424|0.120539|0.084254|0.080042|0.084660|0.500000| |2.290584|2.511021|3.040745|2.977193|26.672279|4.746411|3.840110|3.852783|8.160528|5.465391|2.846850|2.330904|9.639300|8.890253|11.031229|17.612520|12.639267|7.261433|13.104697|4.667020|3.913277|3.434435|2.930648|3.126437|3.781695|3.642158|2.976777|2.622706|2.675317|6.126257|5.728564|8.805497|2.456321|0.061669|0.067252|0.056986|0.063765|0.069663|0.080050|0.083872|0.061061|0.060711|0.062727|0.206584|0.500000| |2.387047|2.521453|3.051637|2.982004|26.674907|4.771032|3.864410|3.885009|8.270722|5.495373|2.862631|2.337872|9.737991|8.887177|10.950203|17.615337|12.606862|5.768594|8.858411|4.357143|3.629990|3.021317|2.639794|2.839783|3.489289|3.469377|2.826116|2.446542|2.454420|6.631706|7.186943|12.917684|2.456196|0.065193|0.071431|0.058873|0.063329|0.068617|0.083601|0.081332|0.062505|0.060892|0.061544|0.211014|0.300534|0.500000| |1.524197|1.611361|1.833990|1.870754|15.852699|2.367816|2.066136|2.032470|3.956990|3.180582|1.715782|1.511374|3.819760|3.384430|5.882730|4.292144|8.010180|7.289823|10.793082|8.853347|17.553868|8.767751|5.522868|4.865428|5.492469|4.095146|3.246348|3.101378|3.587980|9.464640|5.632557|7.742934|1.684566|0.042096|0.043853|0.039116|0.042547|0.044229|0.048592|0.049458|0.040479|0.040457|0.040983|0.076698|0.117904|0.109896|0.500000| |1.433091|1.507327|1.708250|1.770723|14.979926|2.154472|1.883002|1.819820|3.467264|2.876175|1.540574|1.374869|3.367364|2.971942|5.433730|3.475957|6.346040|5.576903|8.221182|8.928937|17.523414|8.867833|7.067359|6.117102|6.550709|4.619806|3.687360|3.607676|4.323573|10.023424|5.062643|7.202667|1.623967|0.039976|0.040916|0.036865|0.040174|0.041015|0.043527|0.043923|0.037148|0.036729|0.037398|0.066245|0.091921|0.089788|0.303678|0.500000| |1.486624|1.604508|1.822675|1.878885|15.857656|2.307137|2.019966|1.958846|3.738554|3.089311|1.653713|1.471035|3.611529|3.144092|5.650628|3.639637|6.145013|6.513320|13.076059|6.865283|8.861488|17.582904|8.843016|6.619162|6.091829|4.336786|3.640853|3.740599|4.700949|6.241314|3.927552|5.618417|1.711596|0.040885|0.042154|0.038323|0.042914|0.044285|0.045847|0.048098|0.039161|0.039238|0.040549|0.071331|0.106158|0.088081|0.209052|0.173811|0.500000| |1.334753|1.419964|1.590636|1.633458|13.521584|1.960782|1.746075|1.708271|3.254349|2.729821|1.476894|1.326287|3.026735|2.576635|4.618724|2.972172|4.949375|4.613214|8.209186|5.478105|8.865991|17.545671|8.847770|5.506828|4.839711|3.575087|3.098600|3.252779|4.111092|5.643245|3.446767|5.112890|1.504706|0.036838|0.037930|0.034618|0.038033|0.039148|0.041264|0.042710|0.035486|0.035630|0.036402|0.060416|0.084495|0.075531|0.214221|0.211624|0.302671|0.500000| |1.332078|1.431481|1.606649|1.684582|13.997945|1.947955|1.726422|1.647802|3.066669|2.644315|1.409201|1.277649|2.919324|2.484247|4.664380|2.666763|4.330925|4.065323|7.474665|4.840391|5.544592|8.831852|17.556290|8.920768|5.687686|4.239904|4.001924|4.757293|7.172001|4.940212|3.027822|4.549746|1.579724|0.036976|0.037350|0.034569|0.038857|0.039221|0.038909|0.040523|0.034323|0.034068|0.035425|0.056835|0.074800|0.066350|0.123281|0.141993|0.217252|0.208215|0.500000| |1.305417|1.385685|1.554608|1.629969|13.574234|1.890471|1.672858|1.599088|2.984794|2.564492|1.369201|1.240748|2.847296|2.442389|4.593973|2.657831|4.448101|4.023184|6.778958|5.402312|6.762402|8.874932|17.492485|8.929973|6.097996|4.392902|3.997604|4.556905|6.545343|5.742539|3.308293|4.975182|1.528665|0.036441|0.036769|0.033836|0.037479|0.037758|0.038153|0.039094|0.033520|0.033131|0.034159|0.055491|0.072466|0.067479|0.140378|0.204564|0.174188|0.219696|0.304133|0.500000| |1.939062|2.087097|2.500151|2.768811|26.293801|3.388020|2.724240|2.419944|4.427685|3.703735|1.877353|1.659305|5.174191|5.104910|12.079360|4.721971|8.215571|6.320092|9.019971|7.048372|4.541776|3.890888|4.061463|5.631527|8.885223|17.733691|8.987964|5.670595|4.981318|9.721682|6.500843|9.397780|2.514613|0.055207|0.054424|0.048588|0.055976|0.054994|0.052252|0.052473|0.045331|0.043074|0.045479|0.091517|0.112100|0.111559|0.109653|0.117417|0.106839|0.089080|0.097520|0.101743|0.500000| |1.777780|1.922912|2.245998|2.555238|22.885163|2.748062|2.315942|2.037381|3.616052|3.218253|1.630407|1.478448|3.864370|3.387047|7.533056|3.047507|4.709064|3.738938|6.156807|4.096487|3.218965|3.089031|3.538160|4.924838|5.626503|8.947293|17.724186|8.885578|5.653474|5.292311|3.556105|5.689447|2.472159|0.051057|0.048789|0.045129|0.053062|0.050434|0.044788|0.045387|0.040613|0.038392|0.041062|0.069540|0.077681|0.075142|0.078127|0.086559|0.084937|0.073481|0.091043|0.090908|0.217257|0.500000| |1.475674|1.592803|1.804706|1.992670|16.794121|2.121169|1.856421|1.684583|3.012347|2.712453|1.402141|1.286704|2.997405|2.535759|5.203788|2.420323|3.740533|3.128865|5.421758|3.535084|3.085540|3.239528|4.107062|5.620011|4.937415|5.656588|8.894034|17.713082|8.939030|4.262082|2.758798|4.379875|1.950366|0.041894|0.040499|0.038088|0.044204|0.042519|0.038403|0.039425|0.035142|0.033773|0.035926|0.055860|0.064394|0.060402|0.073533|0.084185|0.087845|0.078318|0.112858|0.106794|0.124516|0.213684|0.500000| |1.350485|1.452370|1.632968|1.752552|14.614613|1.943961|1.715849|1.599491|2.916327|2.576601|1.354356|1.238058|2.829283|2.401560|4.713239|2.430641|3.866838|3.422893|6.053281|4.068509|3.918193|4.614707|7.121881|8.928064|5.653641|4.978175|5.658635|8.953225|17.697183|4.525409|2.805375|4.330573|1.679469|0.037897|0.037467|0.035014|0.039882|0.039323|0.037248|0.038498|0.033549|0.032788|0.034461|0.053928|0.066183|0.060652|0.089606|0.106922|0.120141|0.110625|0.215523|0.180887|0.107978|0.124236|0.216059|0.500000| |1.665114|1.735888|2.007918|2.117079|18.569676|2.618922|2.220824|2.091775|3.952656|3.252482|1.707288|1.511421|4.123873|3.818711|7.322514|4.294556|8.282836|5.859543|7.704782|8.781646|6.458372|4.441816|4.240996|4.906340|6.787480|6.136503|4.441092|3.772550|3.907964|26.072568|9.334331|13.000127|1.924955|0.047123|0.047684|0.042252|0.046012|0.046380|0.048614|0.047825|0.041307|0.039924|0.040821|0.078567|0.102165|0.112902|0.157884|0.195481|0.109943|0.105567|0.095432|0.116201|0.183027|0.108433|0.087612|0.091518|0.500000| 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