(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-azanylcyclohexyl]carbonylamino]-4-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]cyclohexyl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

Systemtic Name: (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-azanylcyclohexyl]carbonylamino]-4-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]cyclohexyl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid Openeye Name: (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid CAS Name: (3S)-3-[[(3S)-3-[[[(1R,2R)-2-[[(3R)-3-[[(3R)-3-[[[(1R,2R)-2-aminocyclohexyl]-oxomethyl]amino]-4-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]cyclohexyl]-oxomethyl]amino]-4-(1H-indol-3-yl)-1-oxobutyl]amino]hexanedioic acid IUPAC Name: (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid Traditional Name: (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]adipic acid Formula: C42H63N7O10 MolecularWeight: 825.99052

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CC(=O)NC1CCCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)CC(=O)NC(CCC(=O)O)CC(=O)O)NC(=O)CC(CO)NC(=O)C4CCCCC4N

Isomeric SMILES

CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)C[C@H](CO)NC(=O)[C@@H]4CCCC[C@H]4N

InChI

InChI=1S/C42H63N7O10/c1-24(2)35(49-37(52)19-28(23-50)47-41(58)30-10-3-6-12-32(30)43)21-38(53)48-34-14-8-5-11-31(34)42(59)46-27(17-25-22-44-33-13-7-4-9-29(25)33)18-36(51)45-26(20-40(56)57)15-16-39(54)55/h4,7,9,13,22,24,26-28,30-32,34-35,44,50H,3,5-6,8,10-12,14-21,23,43H2,1-2H3,(H,45,51)(H,46,59)(H,47,58)(H,48,53)(H,49,52)(H,54,55)(H,56,57)/t26-,27-,28+,30+,31+,32+,34+,35+/m0/s1