(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3S)-6-azanyl-3-[[(3R)-3-[[(1R,2R)-2-azanylcyclohexyl]carbonylamino]-4-oxidanyl-butanoyl]amino]hexanoyl]amino]cyclohexyl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

Systemtic Name: (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3S)-6-azanyl-3-[[(3R)-3-[[(1R,2R)-2-azanylcyclohexyl]carbonylamino]-4-oxidanyl-butanoyl]amino]hexanoyl]amino]cyclohexyl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid Openeye Name: (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3S)-6-amino-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxy-butanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid CAS Name: (3S)-3-[[(3S)-3-[[[(1R,2R)-2-[[(3S)-6-amino-3-[[(3R)-3-[[[(1R,2R)-2-aminocyclohexyl]-oxomethyl]amino]-4-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]cyclohexyl]-oxomethyl]amino]-4-(1H-indol-3-yl)-1-oxobutyl]amino]hexanedioic acid IUPAC Name: (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3S)-6-amino-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxybutanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid Traditional Name: (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3S)-6-amino-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxy-butanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]adipic acid Formula: C42H64N8O10 MolecularWeight: 841.00516

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)C(=O)NC(CC(=O)NC(CCCN)CC(=O)NC2CCCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)CC(=O)NC(CCC(=O)O)CC(=O)O)CO)N

Isomeric SMILES

C1CC[C@H]([C@@H](C1)C(=O)N[C@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]2CCCC[C@H]2C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)CO)N

InChI

InChI=1S/C42H64N8O10/c43-17-7-8-26(46-37(53)21-29(24-51)49-41(59)31-10-1-4-12-33(31)44)19-38(54)50-35-14-6-3-11-32(35)42(60)48-28(18-25-23-45-34-13-5-2-9-30(25)34)20-36(52)47-27(22-40(57)58)15-16-39(55)56/h2,5,9,13,23,26-29,31-33,35,45,51H,1,3-4,6-8,10-12,14-22,24,43-44H2,(H,46,53)(H,47,52)(H,48,60)(H,49,59)(H,50,54)(H,55,56)(H,57,58)/t26-,27-,28-,29+,31+,32+,33+,35+/m0/s1