Version2.1 2021-01-12T16:46:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C)C)N(C)C(=O)C[C@@H]3C(=O)NC(=O)N3 C03615562 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C)C)N(C)C(=O)C[C@@H]3C(=O)NC(=O)N3 C01[X(C24H28N4O4)] 174 C1 536 O=C1NC(=O)[C@H](N1)CC(=O)N([C@@H](C(=O)Nc1ccc(cc1)C(C)C)c1ccc(cc1)C)C O=C1NC(=O)[C@H](N1)CC(=O)N([C@@H](C(=O)Nc1ccc(cc1)C(C)C)c1ccc(cc1)C)C CC(C)c1ccc(NC(=O)[C@H](N(C)C(=O)C[C@H]2NC(=O)NC2=O)c3ccc(C)cc3)cc1 InChIKey=GLWGJCUXGZOPST-TZIWHRDSSA-N InChI=1S/C24H28N4O4/c1-14(2)16-9-11-18(12-10-16)25-23(31)21(17-7-5-15(3)6-8-17)28(4)20(29)13-19-22(30)27-24(32)26-19/h5-12,14,19,21H,13H2,1-4H3,(H,25,31)(H2,26,27,30,32)/t19-,21-/m1/s1 InChI=1/C24H28N4O4/c1-14(2)16-9-11-18(12-10-16)25-23(31)21(17-7-5-15(3)6-8-17)28(4)20(29)13-19-22(30)27-24(32)26-19/h5-12,14,19,21H,13H2,1-4H3,(H,25,31)(H2,26,27,30,32)/t19-,21-/m1/s1/f/h25-27H Cc1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C)C)N(C)C(=O)C[C@@H]3C(=O)NC(=O)N3 C01[X(C24H28N4O4)] 174 C01 536 O=C1NC(=O)[C@H](N1)CC(=O)N([C@@H](C(=O)Nc1ccc(cc1)C(C)C)c1ccc(cc1)C)C O=C1NC(=O)[C@H](N1)CC(=O)N([C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)C(C)C)[C]1[CH][CH][C]([CH][CH]1)C)C C[C]1[CH][CH][C]([CH][CH]1)[C@@H](N(C)C(=O)C[C@H]2NC(=O)NC2=O)C(=O)N[C]3[CH][CH][C]([CH][CH]3)C(C)C InChIKey=GLWGJCUXGZOPST-TZIWHRDSSA-N InChI=1S/C24H28N4O4/c1-14(2)16-9-11-18(12-10-16)25-23(31)21(17-7-5-15(3)6-8-17)28(4)20(29)13-19-22(30)27-24(32)26-19/h5-12,14,19,21H,13H2,1-4H3,(H,25,31)(H2,26,27,30,32)/t19-,21-/m1/s1 InChI=1/C24H28N4O4/c1-14(2)16-9-11-18(12-10-16)25-23(31)21(17-7-5-15(3)6-8-17)28(4)20(29)13-19-22(30)27-24(32)26-19/h5-12,14,19,21H,13H2,1-4H3,(H,25,31)(H2,26,27,30,32)/t19-,21-/m1/s1/f/h25-27H 3062.9751811701 -1442.4980413 1-A 21825.6223 116 420 536 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2281.06 2301.97 2305.52 2339.42 2347.29 2348.13 2356.81 2359.46 2370.88 2377.22 2384.49 2399.46 2436.82 2437.81 2475.55 2548.54 2585.26 2622.96 2624.93 2735.57 2822.83 2906.10 2960.55 4601.68 4601.93 4611.45 4612.30 4651.67 4672.63 4676.81 4686.38 4688.92 4698.50 4704.92 4710.01 4726.63 4733.13 4762.05 4767.88 4806.91 4820.00 4833.71 4835.96 4840.68 4842.67 4848.20 4861.49 4978.11 5567.55 5595.54 5612.82 0.532147 0.561821 0.562765 0.463775 -1441.965894 -1441.936220 -1441.935276 -1442.034266 3.320141D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE Cc1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C)C)N(C)C(=O)C[C@@H]3C(=O)NC(=O)N3 C03615562 RHF 6-31G(d) (6D,10F) C1 436.211056 |X|Y|Z| 120.704300 78.490685 33.094961 67.936147 23 6 7 19 4 |36.858105| |12.610914|36.858105| |7.535788|13.751857|36.858105| |5.001458|7.882794|13.716162|36.858105| |4.405013|6.769546|7.899472|13.747821|36.858105| |5.017233|7.891019|6.917315|7.989171|13.674447|36.858105| 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|1.684457|1.834124|2.064642|2.232803|2.092132|1.853706|1.754658|2.173377|0.058533|2.598512|4.708655|3.993195|3.723511|4.004985|5.305451|7.517610|6.050402|4.293154|12.411425|7.527506|36.858105| |2.907816|3.748201|4.093994|5.506030|7.657141|5.962490|4.277918|13.070288|0.260496|7.740580|12.391146|7.116684|3.866107|3.157815|2.610386|2.486776|2.803856|3.520359|2.079693|1.959973|1.952905|53.358707| |2.936115|3.717176|4.164552|5.403770|6.337106|5.050523|4.001828|7.547971|0.157020|5.942502|11.111280|5.743425|3.360584|2.777460|2.365995|2.302997|2.614097|3.207590|1.957768|1.841773|1.882151|17.779072|36.858105| |2.458013|3.030772|3.203126|4.017235|5.209935|4.575002|3.469618|7.977333|0.218543|6.034950|10.089420|6.177496|3.525657|2.931406|2.466296|2.367097|2.659195|3.274200|2.001104|1.926688|1.858196|19.112456|7.756335|36.858105| |2.326203|2.836819|2.962464|3.656285|4.722750|4.276943|3.268586|7.152740|0.238346|5.809471|9.149609|6.501921|3.711256|3.128212|2.610179|2.472363|2.743080|3.365781|2.080552|2.017859|1.896390|11.532113|5.341863|15.770423|73.516695| |2.175851|2.591504|2.706948|3.231017|3.881148|3.572594|2.901687|5.031274|0.134757|4.272900|7.781531|4.630841|2.834511|2.413588|2.102322|2.058801|2.309046|2.745189|1.783164|1.740241|1.677654|10.534228|6.712153|12.532407|14.300556|36.858105| |1.892577|2.202224|2.271334|2.641638|3.105574|2.941804|2.456064|3.900827|0.111179|3.505672|6.319840|4.049609|2.565752|2.232629|1.976384|1.942445|2.155871|2.504421|1.703703|1.691640|1.589907|6.901791|4.389582|7.610679|12.586860|12.513290|36.858105| |1.818089|2.113215|2.207083|2.585467|3.001688|2.782428|2.328004|3.847464|0.110346|3.653783|6.684590|4.265249|2.741591|2.365044|2.100655|2.081487|2.331150|2.713336|1.819705|1.824689|1.684659|6.469119|4.057203|6.978973|12.816337|8.888118|17.566244|0.500000| |1.705413|1.943029|1.994589|2.262348|2.570499|2.466561|2.132099|3.052330|0.085126|2.813241|5.177598|3.316670|2.164762|1.912597|1.727213|1.715729|1.894813|2.150644|1.531458|1.530254|1.445627|5.207312|3.640764|4.925657|8.047038|7.545041|12.491162|0.248590|36.858105| |1.644554|1.861928|1.929526|2.179400|2.420102|2.293294|2.008870|2.831411|0.077037|2.675384|5.055852|3.142556|2.080071|1.832009|1.669251|1.676786|1.864361|2.102849|1.505106|1.506508|1.433855|4.802351|3.549344|4.275779|6.805929|6.320891|7.828955|0.187849|16.021298|73.516695| |1.618437|1.823457|1.841253|2.054031|2.336419|2.303737|2.016139|2.706149|0.077221|2.468095|4.434904|2.988080|1.961721|1.766678|1.602930|1.580454|1.718804|1.927252|1.421831|1.423355|1.339132|4.436008|3.054458|4.078145|7.034326|5.469755|8.264179|0.179411|13.964362|14.792499|53.358707| |1.693214|1.917208|1.914855|2.138618|2.482349|2.492023|2.157606|2.891206|0.085198|2.578553|4.504466|3.159002|2.049860|1.859620|1.672890|1.628461|1.755347|1.976050|1.457748|1.454644|1.361178|4.654290|3.052086|4.385858|8.016471|5.395271|8.156616|0.177817|8.274602|9.821512|18.618890|36.858105| |1.611462|1.803863|1.781545|1.961245|2.261854|2.312007|2.033271|2.570877|0.076516|2.299511|3.975013|2.878247|1.884856|1.737633|1.572467|1.523422|1.622837|1.807024|1.373719|1.372445|1.281691|3.992087|2.630188|3.597118|6.717344|4.113315|5.458654|0.130581|5.543290|7.469766|11.285919|16.010499|73.516695| |1.876971|2.168789|2.183078|2.493683|2.973227|2.944484|2.468677|3.619182|0.108444|3.151907|5.439221|3.783740|2.394655|2.137678|1.891043|1.830385|1.989099|2.283762|1.614086|1.600822|1.498012|6.013471|3.714902|6.257157|11.805965|7.647083|13.183170|0.252186|8.276253|9.785947|11.822185|14.032504|14.737804|53.358707| |17.550214|8.843643|5.832865|4.273593|3.950088|4.614266|6.773244|3.016781|0.078955|2.628131|4.289029|3.438722|2.230128|2.157325|1.911000|1.765201|1.808824|2.011008|1.573695|1.429664|1.548753|3.803061|2.864829|2.386456|3.983865|2.152630|1.873448|0.049538|1.704507|2.924950|2.212897|1.697141|2.879915|2.540133|0.500000| |17.543092|8.845838|5.917846|4.309460|3.955080|4.581611|6.656933|3.019703|0.080906|2.689538|4.292237|3.675644|2.406459|2.398496|2.115021|1.911547|1.920572|2.121781|1.699379|1.525889|1.661047|3.629399|2.623920|2.303182|3.949757|2.033882|1.797489|0.048179|1.618658|2.761857|2.107795|1.631433|2.782090|2.452656|0.302280|0.500000| |17.583737|8.837661|7.226261|4.735885|3.943555|4.169982|5.568329|3.005335|0.077352|2.750477|4.510797|3.672353|2.432310|2.373260|2.112292|1.947386|1.984747|2.193333|1.733075|1.548404|1.725649|3.673549|2.778877|2.287932|3.840660|2.044907|1.783467|0.047893|1.618997|2.799520|2.081907|1.586050|2.678205|2.382975|0.301720|0.301815|0.500000| |6.971515|8.925333|17.709178|8.943262|5.641173|4.974459|5.665716|4.063685|0.098044|3.880735|6.346017|5.077805|3.297868|3.082405|2.662355|2.462940|2.578116|2.948994|2.120407|1.861610|2.116800|4.723146|3.628952|2.796442|4.619860|2.424435|2.061530|0.056026|1.837506|3.192933|2.309090|1.747909|2.898989|2.681245|0.150216|0.153472|0.221287|0.500000| |4.091409|5.636993|8.948525|17.711848|8.899727|5.656515|4.969897|6.844415|0.144065|7.342564|11.649064|8.492091|4.976061|4.099990|3.325577|3.109244|3.463307|4.360250|2.533980|2.227520|2.471006|7.145210|5.356958|3.902268|6.303664|3.181302|2.610584|0.072146|2.247173|3.896262|2.744958|2.073768|3.362498|3.283681|0.099097|0.100054|0.113132|0.217590|0.500000| |4.097287|5.629793|4.973618|5.666043|8.904427|17.699581|8.954424|7.094749|0.215783|4.612585|6.695290|5.710824|3.222097|2.955565|2.434492|2.199185|2.310979|2.738540|1.874555|1.736536|1.754294|8.232803|4.794047|5.004509|8.564001|3.856941|3.217593|0.083332|2.653474|4.296948|3.419787|2.784668|4.611517|4.537025|0.108964|0.107906|0.096010|0.107865|0.124125|0.500000| |7.010124|8.897242|5.668627|4.968548|5.633414|8.960508|17.697298|4.108836|0.113516|3.244006|5.011645|4.237198|2.598269|2.495913|2.133467|1.929968|1.981934|2.259011|1.686504|1.544847|1.612519|4.996068|3.437213|3.126183|5.314590|2.685048|2.322474|0.060766|2.039621|3.401495|2.668071|2.112689|3.588047|3.242874|0.193920|0.187567|0.140515|0.124259|0.107784|0.217010|0.500000| |2.993772|3.806865|4.336376|5.720209|6.579897|5.095950|4.047701|7.749007|0.232018|9.511396|10.893245|26.058756|9.343208|7.656197|4.924967|4.058204|4.295894|5.744800|3.078936|2.729052|2.713849|6.751975|3.920664|4.350160|8.378760|3.246209|2.871092|0.082774|2.350327|3.914071|2.932168|2.314246|3.791708|3.767106|0.074170|0.081274|0.078457|0.105010|0.159195|0.131923|0.095783|0.500000| |2.580073|3.029003|3.378220|3.886389|3.906359|3.399591|3.044610|4.058328|0.117793|4.840021|7.105821|10.000609|8.903332|17.687306|8.942198|5.628043|4.986585|5.649007|4.085872|3.385733|3.386710|4.271032|2.722015|2.905826|5.567125|2.374034|2.198179|0.063944|1.878084|3.171718|2.385661|1.865190|3.121568|2.917976|0.063568|0.072395|0.069622|0.088247|0.111805|0.088871|0.075503|0.234669|0.500000| |2.042608|2.275922|2.517704|2.758612|2.676053|2.392888|2.231073|2.773410|0.078225|3.286772|5.384191|5.745744|5.649029|8.976558|17.702103|8.914000|5.680279|4.960069|6.978661|4.995807|4.994209|3.179774|2.126546|2.220404|4.186821|1.912513|1.812765|0.053185|1.596763|2.738826|2.037106|1.567121|2.641449|2.389740|0.051186|0.057362|0.056583|0.069004|0.081523|0.063238|0.056791|0.116941|0.217739|0.500000| |1.825053|2.062350|2.367353|2.718710|2.601348|2.212546|2.011617|2.881403|0.076251|3.749532|7.236060|5.662683|5.671731|4.988575|5.681547|8.902541|17.709185|9.020790|6.913075|6.284964|6.281907|3.536578|2.475805|2.488006|4.510321|2.214652|2.081003|0.062703|1.855690|3.281732|2.283352|1.694471|2.781346|2.590430|0.046838|0.049105|0.051188|0.065667|0.086353|0.058401|0.050552|0.098391|0.108087|0.124317|0.500000| |2.174350|2.567528|3.030599|3.764037|3.672878|2.927491|2.542292|4.405854|0.111046|6.813233|14.927255|9.513823|8.909225|5.659715|4.969458|5.613242|8.933000|17.824576|4.069859|3.714864|3.713078|5.266421|3.595639|3.593874|6.394880|3.040453|2.734457|0.082893|2.345029|4.117420|2.810330|2.090941|3.358963|3.306313|0.055673|0.057487|0.060128|0.081358|0.124798|0.076604|0.062313|0.143219|0.124139|0.107786|0.218315|0.500000| |1.701663|1.858300|2.053202|2.222059|2.135205|1.919137|1.807705|2.229097|0.061735|2.630210|4.571399|4.227939|3.997878|4.836678|7.451971|9.019203|5.602880|4.192343|17.527273|8.953083|8.953080|2.677574|1.843444|1.893933|3.518367|1.685674|1.615680|0.047663|1.453521|2.527927|1.851334|1.402449|2.364428|2.106631|0.043322|0.047317|0.047748|0.057361|0.066595|0.050992|0.046450|0.082471|0.115261|0.230107|0.139894|0.096395|0.500000| |1.522152|1.678506|1.860564|2.062537|2.016233|1.790547|1.654364|2.197121|0.060216|2.648553|4.879560|4.011653|3.709274|3.757613|4.669690|6.720085|6.472109|4.528714|8.738840|17.546529|6.793133|2.745293|1.908691|1.989393|3.680786|1.810084|1.759843|0.053045|1.596844|2.812460|2.007144|1.495889|2.495143|2.241546|0.039399|0.041601|0.042540|0.051553|0.062703|0.048145|0.042494|0.074713|0.087646|0.116747|0.212492|0.112587|0.173738|0.500000| |1.436652|1.561422|1.709469|1.855390|1.809345|1.636710|1.534468|1.927835|0.053334|2.252839|4.051145|3.437961|3.093520|3.334488|4.270270|5.482945|4.574774|3.472115|8.779244|17.538363|6.893660|2.400834|1.670389|1.736135|3.219553|1.584558|1.546438|0.046093|1.412315|2.477849|1.797963|1.347276|2.270894|2.001157|0.037169|0.039645|0.040230|0.047604|0.055538|0.044062|0.039756|0.066076|0.081025|0.117529|0.133727|0.085821|0.215396|0.301817|0.500000| |1.533196|1.690174|1.848499|2.041447|2.027441|1.824312|1.683384|2.207558|0.061937|2.617201|4.638789|4.101579|3.792695|4.148289|5.407653|6.893195|5.568812|4.216201|8.758171|17.559605|5.474563|2.716909|1.849259|1.984872|3.749333|1.783846|1.750694|0.052725|1.574490|2.736216|2.001755|1.513050|2.544136|2.270249|0.039589|0.042356|0.042500|0.050704|0.060902|0.049457|0.043488|0.078653|0.098571|0.143700|0.151039|0.100869|0.213513|0.301740|0.301014|0.500000| |1.803726|1.956792|2.219860|2.375750|2.187000|1.934657|1.848178|2.228568|0.059644|2.652221|4.760063|4.095439|3.792116|4.148496|5.404839|6.892265|5.567512|4.213053|8.757786|5.474413|17.558236|2.699485|1.920623|1.862174|3.358036|1.673352|1.571191|0.045893|1.426733|2.513341|1.800161|1.346648|2.255602|2.019957|0.045737|0.049441|0.051718|0.063970|0.073303|0.050373|0.047003|0.077849|0.098619|0.143613|0.150922|0.100779|0.213524|0.139022|0.140871|0.122502|0.500000| |1.552695|1.672105|1.859523|1.986525|1.872343|1.681619|1.602951|1.936080|0.052443|2.265956|4.098026|3.435903|3.093421|3.334549|4.269375|5.482839|4.574732|3.471284|8.779013|6.894066|17.538408|2.393764|1.700594|1.685134|3.059520|1.536518|1.466992|0.043089|1.344480|2.373750|1.704531|1.271453|2.138131|1.890313|0.039862|0.042692|0.044207|0.053009|0.060317|0.044439|0.041249|0.065793|0.081040|0.117495|0.133696|0.085794|0.215372|0.168935|0.207425|0.140873|0.301018|0.500000| |1.668126|1.824120|2.067409|2.255088|2.108020|1.852157|1.744585|2.209912|0.058901|2.670871|4.965380|4.008578|3.709443|3.758122|4.669082|6.720724|6.472442|4.527139|8.739025|6.792707|17.546239|2.734483|1.955883|1.911230|3.439528|1.737130|1.641681|0.048466|1.497607|2.658058|1.875498|1.390850|2.316665|2.084118|0.042785|0.045311|0.047533|0.058948|0.070146|0.048659|0.044404|0.074296|0.087674|0.116726|0.212356|0.112529|0.173739|0.200299|0.168901|0.139027|0.301717|0.301819|0.500000| |2.624585|3.226481|3.693954|4.720427|5.096501|4.051978|3.350316|6.205252|0.133742|5.857997|12.573178|5.633647|3.423163|2.777846|2.399640|2.388143|2.772782|3.414887|2.031382|1.921728|1.965449|12.268151|17.610708|6.705611|8.657352|6.315805|4.303108|0.114769|3.658842|6.579313|4.072996|2.910703|4.439223|4.751864|0.070750|0.065678|0.070467|0.093065|0.140215|0.106799|0.081026|0.102858|0.073899|0.059383|0.074100|0.110382|0.052535|0.055971|0.048287|0.053277|0.055385|0.049189|0.057443|0.500000| |2.790474|3.427224|3.656099|4.397493|5.110536|4.556057|3.750330|5.673583|0.130864|4.507628|8.282455|4.700283|2.838408|2.416372|2.093620|2.040598|2.283429|2.724319|1.764492|1.674428|1.701535|12.361028|17.620098|6.964125|8.637510|7.241502|4.605693|0.112290|3.964428|6.891934|4.524504|3.272453|4.979353|5.332011|0.077594|0.069375|0.072925|0.089504|0.117643|0.125162|0.092674|0.091473|0.066365|0.052952|0.060627|0.083631|0.046420|0.048127|0.042531|0.046788|0.048117|0.043109|0.049003|0.298999|0.500000| |3.433362|4.495653|5.252430|6.992381|7.569590|5.746842|4.665201|7.334962|0.148457|5.799320|10.435927|5.782088|3.389426|2.832691|2.405870|2.323509|2.612505|3.189125|1.974167|1.830334|1.915575|12.505175|17.689005|5.734885|7.839050|4.911362|3.542631|0.092347|3.030587|5.278912|3.576534|2.647988|4.158636|4.272530|0.092340|0.082978|0.090544|0.124583|0.187405|0.139900|0.107176|0.110947|0.077677|0.060255|0.068299|0.097481|0.051843|0.052370|0.046217|0.050724|0.054945|0.047989|0.055095|0.302183|0.304258|0.500000| |2.251345|2.666877|2.727531|3.179595|3.819033|3.669862|3.021623|4.604276|0.122877|3.760665|6.718287|4.160461|2.558105|2.219379|1.941983|1.891124|2.093673|2.456279|1.651877|1.603782|1.565706|9.436249|6.628279|8.896558|11.078503|17.554222|8.866631|0.174028|6.892952|10.442644|7.413126|5.372085|7.437180|9.538203|0.062791|0.058137|0.058366|0.067578|0.085045|0.111321|0.078672|0.082586|0.061317|0.049536|0.055785|0.074496|0.043657|0.046084|0.040835|0.045513|0.043637|0.040010|0.044868|0.160697|0.231187|0.138804|0.500000| 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