70896792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 24 24 24 26 26 27 28 29 29 29 30 30 31 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 41 41 41 42 42 43 43 44 45 46 46 47 48 48 49 49 49 23 25 31 32 45 47 17 23 59 19 25 62 16 31 63 27 28 67 33 45 80 32 81 82 35 85 86 46 47 90 48 95 96 18 23 50 22 25 51 20 52 53 21 32 54 26 28 24 55 56 30 57 58 29 60 61 27 34 36 64 35 65 66 37 38 33 41 68 39 69 70 71 40 72 42 73 43 74 40 75 76 77 78 79 44 83 44 84 87 46 88 89 48 49 91 92 93 94 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 16 9 18 23 50 1 1 17 7 25 22 51 2 1 19 8 21 32 54 1 1 33 11 31 41 68 1 1 48 15 47 49 91 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 9.046 7.3531 9.7138 6.6853 11.4067 14.6529 7.3996 6.0639 8.4247 6.4676 11.0495 5.0389 2.4141 13.3637 15.9886 7.7568 7.7103 6.7783 5.3961 6.4676 4.4176 8.6888 8.0675 3.7498 7.0424 5.5214 5.5214 7.0512 2.7712 8.9995 9.4032 5.7068 10.071 4.6554 2.1034 4.6554 9.978 8.3316 3.7894 3.7894 9.7603 10.2886 8.6423 9.6208 11.7174 12.6959 14.3422 15.0101 14.6994 7.5642 7.1036 6.7577 6.1645 5.2035 3.8912 4.6489 8.7094 9.3026 6.793 4.2761 3.5185 5.8713 8.232 7.6712 2.2449 3.0025 6.6602 10.2636 4.6554 1.5565 1.7208 4.6554 10.392 7.7249 3.2524 3.2524 9.171 9.5677 10.3497 11.2421 5.2315 4.4322 10.8953 8.2282 2 3.0207 9.8134 13.2222 12.4646 13.1711 15.2027 14.1101 14.5068 15.2887 16.4026 16.1812 -0.1276 3.0558 -0.8719 3.8001 -4.0554 -2.4862 0.4105 1.8991 -2.0287 -4.0506 -2.3605 4.3382 4.67 -3.6429 -3.9748 -1.2844 1.361 -1.4906 2.6434 -2.4411 2.4371 1.5672 -0.3338 3.1814 2.1053 -2.7458 -3.7458 -3.2458 2.9752 2.5177 -1.8224 3.5939 -2.5668 -2.2458 3.7195 -4.2458 2.7239 3.262 -2.7458 -3.7458 -3.5173 3.6745 4.2125 4.4188 -3.1048 -2.8986 -3.4367 -4.181 -5.1315 -1.8737 1.2331 -0.8709 -1.4032 2.054 2.1095 1.8619 0.9475 1.4799 0.2826 3.5091 3.7567 1.3097 -2.618 -3.2458 2.6476 2.4 -4.6399 -1.9774 -1.6258 4.0116 3.2316 -4.8658 2.2625 3.1342 -2.4358 -4.0558 -3.3247 -4.1066 -3.7099 -1.7712 4.9275 4.2103 3.8023 4.674 5.1315 4.7979 5.0081 -2.571 -2.3234 -4.2322 -3.5917 -4.9389 -5.7208 -5.3241 -4.4362 -3.3855 8 8 5 5 5 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 6 10 10 16 17 19 20 20 26 26 27 30 30 33 34 36 37 38 39 42 43 48 27 28 9 7 8 26 28 27 34 36 37 38 11 39 40 42 43 40 44 44 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF80000000000000000000000000000016000000030600000000000005801F400001E00100000000C28C19E043EC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-amino-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-6-amino-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[[2-[[(2<I>R</I>)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[2-[[(2R)-2-azanylpropanoyl]amino]ethanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H47N9O6/c1-20(36)31(46)39-19-29(44)40-21(2)32(47)42-28(17-23-18-38-25-13-7-6-12-24(23)25)34(49)43-27(16-22-10-4-3-5-11-22)33(48)41-26(30(37)45)14-8-9-15-35/h3-7,10-13,18,20-21,26-28,38H,8-9,14-17,19,35-36H2,1-2H3,(H2,37,45)(H,39,46)(H,40,44)(H,41,48)(H,42,47)(H,43,49)/t20-,21-,26+,27-,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VNXNNVUVKPMXOD-JSUWFEPDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 677.36493025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H47N9O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 677.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 256 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 677.36493025 49 5 5 0 0 0 0 0 1 -1