Version2.0 2020-08-01T23:30:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1ccc(cc1)NC(=O)NC2CC2)NC(=O)NC[C@@H](COCC(C)C)O C46845759 RHF 6-31G(d) (6D,7F) C[C@H](c1ccc(cc1)NC(=O)NC2CC2)NC(=O)NC[C@@H](COCC(C)C)O C01[X(C20H32N4O4)] 174 C1 484 C[C@H](c1ccc(cc1)NC(=O)NC1CC1)NC(=O)NC[C@@H](COCC(C)C)O C[C@H](c1ccc(cc1)NC(=O)NC1CC1)NC(=O)NC[C@@H](COCC(C)C)O CC(C)COC[C@@H](O)CNC(=O)N[C@H](C)c1ccc(NC(=O)NC2CC2)cc1 InChIKey=JGNPKEYSUGUGOK-KDOFPFPSSA-N InChI=1S/C20H32N4O4/c1-13(2)11-28-12-18(25)10-21-19(26)22-14(3)15-4-6-16(7-5-15)23-20(27)24-17-8-9-17/h4-7,13-14,17-18,25H,8-12H2,1-3H3,(H2,21,22,26)(H2,23,24,27)/t14-,18+/m1/s1 InChI=1/C20H32N4O4/c1-13(2)11-28-12-18(25)10-21-19(26)22-14(3)15-4-6-16(7-5-15)23-20(27)24-17-8-9-17/h4-7,13-14,17-18,25H,8-12H2,1-3H3,(H2,21,22,26)(H2,23,24,27)/t14-,18+/m1/s1/f/h21-24H C[C@H](c1ccc(cc1)NC(=O)NC2CC2)NC(=O)NC[C@@H](COCC(C)C)O C01[X(C20H32N4O4)] 174 C01 484 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|3.493305|3.899064|0.106712|3.162794|2.759476|2.358631|2.250255|2.456164|2.911501|2.661913|1.763134|3.109817|2.172855|1.452687|1.320703|1.356115|7.134533|7.828754|12.284339|17.930069|36.858105| |2.808905|3.144011|0.085876|2.721626|2.437090|2.148482|2.075648|2.245599|2.575664|2.503933|1.668736|2.929847|2.079798|1.397931|1.275508|1.298275|5.515331|5.154478|8.070826|10.723231|12.552602|36.858105| |2.711692|3.125914|0.086839|2.757953|2.519173|2.228077|2.133033|2.274734|2.582001|2.576362|1.724517|3.039826|2.143707|1.444326|1.310889|1.334743|5.414446|4.909387|7.655277|9.741087|8.917252|17.520900|0.500000| |2.391280|2.584390|0.071521|2.263561|2.064980|1.846021|1.784920|1.909864|2.151664|2.185366|1.475001|2.599448|1.854969|1.259272|1.158405|1.178286|4.272208|3.861234|6.537696|6.861631|7.558828|12.547819|0.248496|36.858105| |2.091874|2.266584|0.062476|2.046500|1.890353|1.720773|1.677807|1.785428|1.973859|2.081067|1.410980|2.478382|1.789275|1.219660|1.125810|1.137868|3.681954|3.158209|5.275573|5.441540|5.131081|8.113303|0.204115|13.625215|73.516695| |1.848251|1.967615|0.054492|1.789104|1.668227|1.531389|1.494837|1.580781|1.730285|1.871087|1.278823|2.250968|1.631745|1.119762|1.039962|1.050451|3.107624|2.621839|4.496732|4.285297|3.911750|5.217473|0.134788|8.076787|24.185295|36.858105| |1.658223|1.769499|0.048864|1.641950|1.544719|1.437412|1.412084|1.486046|1.603540|1.786446|1.226211|2.152755|1.576016|1.085792|1.011867|1.016486|2.762351|2.263184|3.846982|3.636063|3.121098|4.032575|0.110039|5.170089|14.148503|12.499239|36.858105| |1.488854|1.570453|0.043547|1.461979|1.384754|1.294901|1.271365|1.330894|1.427509|1.618059|1.118071|1.967904|1.443032|0.999893|0.936429|0.941090|2.406379|1.956329|3.380305|3.052661|2.587589|3.134754|0.085349|3.922206|9.071649|7.614249|12.440608|36.858105| |1.648978|1.754514|0.047813|1.644043|1.536158|1.438786|1.430173|1.517169|1.630275|1.816634|1.240779|2.162101|1.602300|1.100050|1.028043|1.026871|2.752772|2.215591|3.703039|3.574685|2.978471|3.828275|0.102506|4.511145|11.583708|7.537376|12.449667|7.541412|36.858105| |2.749833|3.045180|0.080360|2.709770|2.390004|2.138976|2.115957|2.331956|2.661089|2.567215|1.694025|2.936467|2.125951|1.419940|1.300328|1.312763|5.398897|4.658160|6.986565|9.445709|8.089918|13.550269|0.258532|7.947764|12.366034|4.722920|3.926131|3.030902|4.090231|73.516695| |17.613321|8.836529|0.215721|5.499979|4.279434|3.335267|3.099486|3.486628|4.593575|3.448737|2.239649|3.991835|2.666025|1.745406|1.576485|1.670296|9.559607|6.531647|13.081384|6.202522|3.827216|2.972310|0.078400|2.556571|3.902853|1.944298|1.722133|1.548930|1.699693|5.071553|0.500000| |17.553160|8.827840|0.214850|6.882343|5.444566|4.154460|3.785817|4.194220|5.510277|4.091620|2.642135|4.746705|3.076330|1.991980|1.783524|1.921777|7.620616|4.625347|8.519822|4.784557|2.957384|2.445967|0.066310|2.126566|3.347883|1.684491|1.523529|1.380346|1.511268|4.240736|0.300485|0.500000| |17.560679|8.785758|0.174055|6.800928|4.725167|3.787877|3.743505|4.576767|6.547229|4.069828|2.545170|4.414168|3.019921|1.930947|1.742933|1.834969|9.474976|5.333723|8.904332|5.591107|3.336169|2.736739|0.072569|2.332083|3.659908|1.820975|1.642507|1.473738|1.652995|4.913065|0.300595|0.300731|0.500000| |5.027564|7.001532|0.228475|8.937084|17.704197|8.989946|5.666992|4.989865|5.680525|5.658290|3.748200|7.248239|4.020952|2.593691|2.183974|2.407134|6.881826|4.119308|7.033418|4.594673|2.776689|2.436126|0.070476|2.080803|3.368458|1.677446|1.546897|1.391073|1.522084|4.150230|0.117872|0.145781|0.118072|0.500000| |3.394494|4.084653|0.114672|5.617138|8.920918|17.827374|8.917103|5.655951|4.963145|9.510265|6.834814|15.002600|6.247897|3.863430|3.007472|3.436654|4.657783|2.860856|4.786026|3.462608|2.158449|1.987350|0.057616|1.729325|2.883446|1.453780|1.371190|1.241987|1.366435|3.488925|0.081124|0.099092|0.088431|0.217401|0.500000| |3.714285|4.081888|0.096440|5.632627|4.988253|5.648568|8.890012|17.684978|8.958807|10.018132|4.827385|7.117776|5.634361|3.161464|2.749288|2.782283|5.191530|2.999155|4.715327|3.766620|2.292969|2.127338|0.059460|1.824111|3.058729|1.530407|1.448175|1.299540|1.491753|3.992717|0.086075|0.100069|0.113433|0.108106|0.124108|0.500000| |6.255246|6.925841|0.139936|8.888758|5.675547|4.954061|5.641759|8.986516|17.708686|5.751950|3.283714|5.397286|3.841882|2.346302|2.079464|2.147318|8.976600|4.539131|6.786918|5.356002|3.069764|2.698859|0.073673|2.245963|3.647993|1.794377|1.656602|1.470779|1.697592|5.065727|0.134313|0.148573|0.213256|0.124341|0.107689|0.218029|0.500000| |2.800098|3.084823|0.078494|4.068560|4.300557|5.750609|9.371591|7.688009|4.940981|26.075823|9.438283|10.881938|10.907496|5.003151|4.039730|4.040235|3.874889|2.371244|3.846624|3.018933|1.898442|1.796368|0.051024|1.571822|2.672176|1.353833|1.296881|1.175194|1.327830|3.313269|0.067283|0.078584|0.080782|0.098374|0.143135|0.236261|0.117306|0.500000| |2.149402|2.342261|0.061777|2.878452|3.132550|3.998847|4.982859|4.145969|3.200683|10.681164|9.398533|10.977443|26.021555|9.228437|6.790252|5.839742|2.999756|1.915885|3.160912|2.485917|1.605575|1.547212|0.044262|1.377570|2.372856|1.215684|1.178269|1.076701|1.204605|2.836514|0.053343|0.060633|0.060919|0.077064|0.112752|0.121059|0.079529|0.243354|0.500000| |1.867938|2.042536|0.055850|2.423192|2.754857|3.433726|3.650816|2.977243|2.503781|6.428858|6.767005|11.707973|12.178572|17.692282|8.614853|8.664622|2.599602|1.706145|2.870152|2.213157|1.453785|1.406352|0.040613|1.267590|2.189450|1.130584|1.099036|1.011835|1.110718|2.529636|0.047206|0.053282|0.051525|0.071760|0.106788|0.081148|0.062215|0.121457|0.200823|0.500000| |1.587545|1.684833|0.045734|1.943500|2.117586|2.503268|2.712757|2.378840|2.041732|4.572112|4.144856|6.874401|7.656757|8.605360|17.713207|8.558272|2.164753|1.438406|2.434909|1.878983|1.251651|1.215882|0.034775|1.109365|1.924986|1.003470|0.980221|0.909451|0.995622|2.201653|0.040533|0.045316|0.044366|0.055370|0.074130|0.067285|0.052350|0.093896|0.147580|0.211858|0.500000| |1.738271|1.827193|0.048908|2.136020|2.295368|2.740626|3.104559|2.750556|2.301663|5.440159|4.814594|7.377135|9.730547|8.616788|17.708918|8.606825|2.333660|1.532010|2.581925|1.990408|1.316577|1.270731|0.036111|1.153955|1.993464|1.036011|1.007896|0.932619|1.027882|2.316011|0.043966|0.049742|0.049156|0.058813|0.079059|0.079743|0.059109|0.117270|0.193438|0.171370|0.292521|0.500000| |1.938890|2.030213|0.055084|2.395361|2.672277|3.262380|3.520168|2.958509|2.499311|5.999570|5.896929|10.308958|9.684880|8.670667|8.604717|17.735038|2.509764|1.641126|2.800637|2.089251|1.377569|1.309762|0.037232|1.187965|2.030273|1.054010|1.016039|0.940764|1.026425|2.354889|0.048691|0.056847|0.053934|0.069254|0.098209|0.081598|0.062663|0.117486|0.152371|0.172546|0.170658|0.211694|0.500000| |1.737302|1.841186|0.050707|2.134026|2.405106|2.885215|2.978053|2.509401|2.176316|4.888391|4.779777|9.083962|7.622579|8.642311|8.564695|17.723197|2.303658|1.527975|2.616999|1.961502|1.303755|1.249755|0.035767|1.139349|1.957584|1.019569|0.987375|0.916725|0.993847|2.234257|0.044177|0.050547|0.047810|0.063901|0.089368|0.068353|0.054771|0.093917|0.126362|0.213619|0.208888|0.170815|0.292426|0.500000| |5.835145|9.100211|0.195474|7.755713|5.511202|4.297233|4.116479|4.867959|6.831690|4.398371|2.716540|4.695186|3.193328|2.037416|1.794381|1.855702|26.038131|9.477961|10.987722|10.710167|4.929241|4.098699|0.114893|3.115642|4.891610|2.300543|2.072380|1.790906|2.085421|7.385783|0.144489|0.128070|0.156647|0.137407|0.099457|0.116372|0.194407|0.085563|0.065605|0.056044|0.046210|0.049797|0.052776|0.048562|0.500000| |4.079514|4.872835|0.121849|4.072130|3.351600|2.851715|2.792038|3.177681|3.900287|3.233922|2.077687|3.597399|2.541070|1.664480|1.500829|1.531548|10.602065|9.396102|10.934194|26.020163|9.212561|7.372650|0.184798|4.729542|7.032334|3.098673|2.685122|2.236256|2.717838|14.268605|0.115331|0.092688|0.113042|0.089256|0.070273|0.082283|0.118048|0.064495|0.052678|0.046052|0.039225|0.041764|0.043256|0.040447|0.233377|0.500000| |3.419818|3.818747|0.109567|3.064012|2.739096|2.325270|2.178004|2.332667|2.745648|2.578318|1.726241|3.077545|2.120746|1.427264|1.295766|1.338560|6.574618|7.287174|13.445522|12.586102|17.636206|8.871173|0.215263|6.839271|8.350219|3.745556|2.980262|2.523172|2.755634|10.266399|0.105787|0.081879|0.088012|0.078456|0.059754|0.059973|0.078693|0.050671|0.043242|0.039795|0.034158|0.035729|0.037757|0.035924|0.123128|0.181232|0.500000| |3.474772|3.657531|0.098251|2.961276|2.559837|2.204376|2.126922|2.343342|2.777168|2.529893|1.675540|2.945315|2.076576|1.388920|1.271407|1.304183|6.469454|6.703385|11.245157|12.333752|17.516971|8.893373|0.174361|6.972264|8.478202|3.816457|3.020483|2.547837|2.921611|12.850073|0.108313|0.081519|0.094042|0.071010|0.055985|0.061420|0.082910|0.050475|0.042656|0.038411|0.033454|0.035356|0.036942|0.034791|0.121122|0.208759|0.302024|0.500000| |2.343885|2.533500|0.071587|2.205978|2.038912|1.816169|1.735797|1.836278|2.064490|2.124950|1.444701|2.565290|1.812573|1.236521|1.136283|1.161108|4.093559|3.737626|6.602681|6.301436|6.830213|8.835598|0.215078|17.500136|16.510735|7.174606|4.714559|3.790146|3.895764|10.142757|0.070127|0.058434|0.062536|0.057850|0.047596|0.048400|0.059162|0.042212|0.037205|0.034653|0.030260|0.031340|0.032508|0.031307|0.081816|0.115524|0.202283|0.170753|0.500000| |2.386448|2.511511|0.068814|2.187592|1.978230|1.770224|1.722730|1.856992|2.097574|2.112075|1.423459|2.502389|1.795154|1.217756|1.125363|1.144343|4.118459|3.701619|6.363054|6.364317|6.926159|8.863010|0.174326|17.506749|16.540481|7.272934|4.734623|3.778158|4.316203|12.681878|0.071622|0.058858|0.065289|0.055104|0.045942|0.049550|0.061508|0.042387|0.037043|0.033899|0.029907|0.031246|0.032156|0.030699|0.082180|0.123590|0.169689|0.210622|0.299825|0.500000| |1.814429|1.930789|0.054113|1.748223|1.643232|1.504714|1.456948|1.529196|1.673320|1.822719|1.252292|2.216720|1.594830|1.098518|1.019447|1.033575|3.012793|2.559689|4.480015|4.098522|3.760619|4.758709|0.126980|7.285678|16.596754|17.493739|8.840795|7.082672|5.490775|7.218604|0.053272|0.046192|0.049196|0.046299|0.039875|0.040917|0.047857|0.036477|0.032874|0.030861|0.027346|0.028138|0.028804|0.027952|0.061432|0.080408|0.104802|0.100939|0.216723|0.178449|0.500000| |1.837997|1.926469|0.053024|1.744509|1.615934|1.482911|1.453893|1.546216|1.696363|1.820354|1.242122|2.182064|1.587623|1.088365|1.014252|1.024345|3.032767|2.555579|4.411511|4.130995|3.785381|4.781531|0.117386|7.257076|16.553291|17.474289|8.824617|6.857763|6.875164|8.027240|0.054013|0.046494|0.050618|0.044985|0.039004|0.041744|0.049234|0.036706|0.032864|0.030412|0.027156|0.028145|0.028630|0.027585|0.061828|0.083354|0.099469|0.107661|0.174598|0.219357|0.301177|0.500000| |1.653881|1.785307|0.049564|1.666570|1.580016|1.473517|1.442135|1.507903|1.620774|1.826572|1.257080|2.211449|1.614288|1.114166|1.035354|1.040034|2.782619|2.270388|3.845442|3.645978|3.078412|4.005116|0.115239|4.877754|13.100106|9.007288|17.520393|8.898410|8.908097|6.790644|0.047458|0.042307|0.045284|0.044079|0.039182|0.040691|0.046165|0.036723|0.033514|0.031448|0.027900|0.028565|0.028793|0.028103|0.058410|0.074567|0.082586|0.080541|0.127633|0.117694|0.214507|0.174690|0.500000| |1.472230|1.537315|0.042471|1.426932|1.345442|1.257355|1.238078|1.301215|1.398013|1.575668|1.087415|1.911335|1.405036|0.972743|0.913408|0.917998|2.350568|1.910447|3.314399|2.964039|2.520478|2.992260|0.079437|3.759300|8.284999|6.861842|8.759610|17.523517|6.806220|5.214241|0.042694|0.037911|0.040640|0.037465|0.033434|0.035387|0.040206|0.031863|0.029122|0.027262|0.024619|0.025325|0.025549|0.024817|0.048326|0.060417|0.067921|0.070406|0.099852|0.105471|0.173497|0.202818|0.173250|0.500000| |1.395791|1.473701|0.040812|1.385255|1.318219|1.241402|1.222695|1.276165|1.358700|1.565355|1.084720|1.906949|1.405904|0.976760|0.916886|0.918700|2.244501|1.801611|3.101339|2.789196|2.311342|2.766658|0.076407|3.299391|7.450628|5.517400|8.785841|17.557401|6.901278|4.844716|0.040089|0.036094|0.038465|0.036712|0.033166|0.034727|0.038797|0.031634|0.029187|0.027493|0.024796|0.025363|0.025457|0.024875|0.046647|0.057164|0.062497|0.062967|0.088402|0.088006|0.143355|0.140200|0.212479|0.301955|0.500000| |1.472783|1.554106|0.043428|1.442064|1.373094|1.281262|1.250256|1.302048|1.397462|1.589573|1.102373|1.948768|1.420026|0.986562|0.923013|0.930543|2.365695|1.933256|3.377680|2.988362|2.545743|3.031814|0.083506|3.821307|8.434103|6.934316|8.742431|17.540685|5.475222|5.042913|0.042693|0.038056|0.040236|0.038549|0.034253|0.035168|0.039802|0.031957|0.029338|0.027770|0.024912|0.025480|0.025837|0.025240|0.048654|0.059997|0.070414|0.069232|0.107649|0.101017|0.213215|0.168903|0.212903|0.301252|0.301892|0.500000| |1.772995|1.903880|0.051565|1.786896|1.659812|1.552126|1.547551|1.650574|1.778927|1.958776|1.329864|2.309573|1.713386|1.170489|1.090158|1.087564|3.030459|2.433675|3.996482|4.010604|3.306975|4.416180|0.118513|4.927546|12.927445|6.853102|8.767933|5.482000|17.587451|8.870262|0.050536|0.044848|0.049514|0.045460|0.040750|0.045094|0.051615|0.039806|0.035873|0.032824|0.029270|0.030296|0.030191|0.029161|0.064451|0.086265|0.083006|0.088896|0.113357|0.127564|0.139775|0.169900|0.213437|0.139266|0.140991|0.122473|0.500000| 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|1.633667|1.716727|0.046578|1.602636|1.489386|1.393861|1.390168|1.482013|1.595952|1.765843|1.204470|2.095798|1.557536|1.068396|1.001673|1.000661|2.685715|2.161104|3.630722|3.458449|2.895088|3.608437|0.093388|4.293724|10.167262|6.807936|8.775323|6.819742|17.519987|6.963538|0.046964|0.041575|0.045729|0.040903|0.036693|0.040616|0.046462|0.035955|0.032524|0.029860|0.026919|0.027893|0.027859|0.026876|0.056087|0.073148|0.074013|0.081113|0.102458|0.121453|0.139994|0.203605|0.173461|0.201422|0.169431|0.139279|0.301280|0.301546|0.500000| 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