(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-azanyl-3-[[(3S)-3-[[(3R,4R)-4-azanylpiperidin-3-yl]carbonylamino]-5-methyl-hexanoyl]amino]hexanoyl]amino]piperidin-3-yl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

Systemtic Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-azanyl-3-[[(3S)-3-[[(3R,4R)-4-azanylpiperidin-3-yl]carbonylamino]-5-methyl-hexanoyl]amino]hexanoyl]amino]piperidin-3-yl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid Openeye Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-5-methyl-hexanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid CAS Name: (3S)-3-[[(3S)-3-[[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[[(3R,4R)-4-amino-3-piperidinyl]-oxomethyl]amino]-5-methyl-1-oxohexyl]amino]-1-oxohexyl]amino]-3-piperidinyl]-oxomethyl]amino]-4-(1H-indol-3-yl)-1-oxobutyl]amino]hexanedioic acid IUPAC Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-5-methylhexanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid Traditional Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3S)-3-[[(3R,4R)-4-aminonipecotoyl]amino]-5-methyl-hexanoyl]amino]hexanoyl]amino]nipecotoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]adipic acid Formula: C43H68N10O9 MolecularWeight: 869.06162

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CC(=O)NC(CCCN)CC(=O)NC1CCNCC1C(=O)NC(CC2=CNC3=CC=CC=C32)CC(=O)NC(CCC(=O)O)CC(=O)O)NC(=O)C4CNCCC4N

Isomeric SMILES

CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCNC[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@@H]4CNCC[C@H]4N

InChI

InChI=1S/C43H68N10O9/c1-25(2)16-29(51-42(61)32-23-46-14-11-34(32)45)19-37(54)49-27(6-5-13-44)18-39(56)53-36-12-15-47-24-33(36)43(62)52-30(17-26-22-48-35-8-4-3-7-31(26)35)20-38(55)50-28(21-41(59)60)9-10-40(57)58/h3-4,7-8,22,25,27-30,32-34,36,46-48H,5-6,9-21,23-24,44-45H2,1-2H3,(H,49,54)(H,50,55)(H,51,61)(H,52,62)(H,53,56)(H,57,58)(H,59,60)/t27-,28-,29-,30-,32+,33+,34+,36+/m0/s1