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76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 6.212 5.7933 7.1625 8.0687 6.3825 11.407 7.3768 10.3599 8.5181 4.2098 8.3472 5.6739 4.983 9.791 6.52 7.5609 10.3865 9.5496 4.5172 3.7071 2.8991 3.2098 9.0892 9.9561 8.7556 9.7499 6.6244 5.4677 4.799 7.3687 4.3938 6.8306 3.3995 8.983 2.9943 6.52 5.5738 2 3.5835 5.9774 7.1036 9.6847 6.5665 5.5738 4.7078 6.1614 8.7705 4.7078 10.4927 3.8417 3.8417 6.7506 7.966 8.9604 6.3454 7.7449 9.3655 6.9346 8.3341 8.7764 7.9289 4.9563 3.2915 4.1212 2.3332 2.5882 3.2757 2.6036 8.51 10.2073 10.5461 8.8855 8.1662 10.3666 9.751 6.4966 5.0103 5.2125 7.3186 6.2116 2.7976 3.4417 2.7431 4.7318 10.3578 2.0659 1.3835 1.9341 4.0845 3.9488 3.0826 7.7236 10.2516 6.8177 6.7126 4.7078 5.7315 5.6468 8.5193 8.2036 9.0217 4.7078 7.9262 3.3048 3.3048 9.5769 10.8874 9.8196 5.7289 7.9961 9.6167 6.6834 8.9506 10.1661 9.2984 8.2754 8.411 9.2773 10.6111 8.2669 -1.1297 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56 57 58 59 41 44 28 34 32 33 37 41 44 45 47 46 48 50 51 51 55 56 18 58 59 8 61 61 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1570 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000162C5800030600000000000005801F400001E00100800000D3CE19E063EC6F3C99200A8033577540082802031222008D9A1BE6C980A76F6C291B394700866F611C8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[1-[2-[[2-[(2-amino-3-hydroxy-butanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-(2-amino-1-methyl-2-oxo-ethyl)pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[[1-[2-[[2-[(2-amino-3-hydroxy-1-oxobutyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]-N-(1-amino-1-oxopropan-2-yl)-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]-<I>N</I>-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[1-[2-[[2-[(2-azanyl-3-oxidanyl-butanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]-N-(1-azanyl-1-oxidanylidene-propan-2-yl)pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[1-[2-[[2-[(2-amino-3-hydroxy-butanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-(2-amino-2-keto-1-methyl-ethyl)pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H59N9O9/c1-23(2)19-32(49-38(56)31(48-41(59)36(44)25(4)53)20-26-13-15-28(54)16-14-26)42(60)52-18-8-12-35(52)40(58)50-33(21-27-22-46-30-10-6-5-9-29(27)30)43(61)51-17-7-11-34(51)39(57)47-24(3)37(45)55/h5-6,9-10,13-16,22-25,31-36,46,53-54H,7-8,11-12,17-21,44H2,1-4H3,(H2,45,55)(H,47,57)(H,48,59)(H,49,56)(H,50,58) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LMUPQZFOXNKZRY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 845.44357449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H59N9O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N4CCCC4C(=O)NC(C)C(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N4CCCC4C(=O)NC(C)C(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 282 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 845.44357449 61 8 0 8 0 0 0 0 1 -1