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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 16.4203 12.1491 13.1276 16.731 8.903 7.9244 16.9951 8.1421 10.86 13.4848 15.0847 8.5458 17.3523 6.2781 4.6783 14.9916 12.5063 14.774 16.3738 15.706 10.1921 12.1957 15.4418 11.8385 13.7955 16.0166 16.0632 7.5673 15.3488 9.2136 12.8635 6.8994 10.5028 10.5493 15.1312 7.2566 15.6595 5.9674 4.9889 7.2101 4.6783 13.842 12.5528 17.663 3.732 3.732 5.2619 14.5098 13.2207 6.5422 8.1886 14.1992 2.866 18.6415 2.866 6.8529 8.4993 7.8314 2 2 12.6989 15.3807 16.7879 15.1591 15.3234 9.9995 11.6487 11.8131 15.8559 13.8989 16.5636 16.3992 14.6706 7.9813 14.8019 14.9662 8.7384 6.3525 6.5169 11.0921 10.6954 9.9135 17.7664 9.96 10.3567 11.1386 14.5419 14.9386 15.7205 16.2064 16.042 5.988 6.5812 4.9684 4.3751 5.864 14.0346 11.9462 16.8344 5.8819 15.1165 13.0281 5.9356 8.6027 4.8709 15.1842 14.3849 14.6132 2.866 18.7694 19.2482 18.5136 2.866 6.4388 9.1059 1.4631 1.4631 7.728 -1.3476 -0.4777 -0.2714 -0.3971 -2.0468 -2.253 3.1988 3.9882 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55 52 52 56 57 59 60 58 58 60 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C3CE19E063EC6F3C99200A8033577540082802031222008D9A1BE6C980A76F6C291B394700866F611D8D80798C8E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-acetamido-6-amino-N-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-acetamido-6-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-acetamido-6-amino-<I>N</I>-[(2<I>S</I>)-3-hydroxy-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-3-(4-hydroxyphenyl)-1-[2-(1<I>H</I>-indol-3-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-acetamido-6-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-acetamido-6-azanyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-acetamido-6-amino-N-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-1-(4-hydroxybenzyl)-2-[2-(1H-indol-3-yl)ethylamino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-methyl-amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H58N8O8/c1-27(40(56)49-37(24-31-17-19-33(55)20-18-31)41(57)46-23-21-32-26-47-35-15-9-8-14-34(32)35)52(4)44(60)38(25-30-12-6-5-7-13-30)50-43(59)39(28(2)53)51-42(58)36(48-29(3)54)16-10-11-22-45/h5-9,12-15,17-20,26-28,36-39,47,53,55H,10-11,16,21-25,45H2,1-4H3,(H,46,57)(H,48,54)(H,49,56)(H,50,59)(H,51,58)/t27-,28?,36-,37-,38-,39-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OKUQYAIPXWAVSL-PYGVDASPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 826.43776084 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H58N8O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 827.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCCC3=CNC4=CC=CC=C43)NC(=O)C(CCCCN)NC(=O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCCC2=CNC3=CC=CC=C32)N(C)C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 248 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 826.43776084 60 6 5 1 0 0 0 0 1 -1