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4.4342 3.5876 2.4756 1.6283 1.8537 0.9718 -1.8341 -6.925 -0.4297 6.1617 6.7032 7.103 -7.5529 5.0861 -8.9469 -5.9329 -7.2878 -7.3352 -6.4597 -9.1729 5.1005 -6.7429 5.6313 -8.3629 8.4694 7.4682 5.867 6.4859 7.107 9.5534 9.0528 8 8 8 8 5 6 6 6 6 8 8 6 5 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 17 19 22 23 25 28 28 32 35 36 37 41 42 44 44 46 47 47 51 52 52 53 55 55 56 59 60 62 63 65 50 51 57 59 67 1 2 10 11 36 37 12 13 41 42 45 45 47 50 14 51 53 56 55 57 60 59 62 61 63 61 65 66 66 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C580003060C000000000005801FE00001E00100800000D3CE19E063EC0F3C99200A8033577540082802031022008D9A1B864980B70F2C091B1946008669600D9C80798D9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S,3S)-3-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxy-propyl]-3-methyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)-1-oxopropyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-<I>N</I>-[(2<I>S</I>,3<I>S</I>,4<I>S</I>)-4-[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]-3,4-bis(oxidanyl)-1-phenyl-butan-2-yl]-3-methyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S,3S)-3-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxy-propyl]-3-methyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BDIYLIYACVEIHS-QVWIHFFISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 904.48471103 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C50H64N8O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 905.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C)O)O)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H]([C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)C)O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 238 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 904.48471103 66 8 8 0 0 0 0 0 1 -1