(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(3R,4R)-4-azanylpiperidin-3-yl]carbonylamino]-5-methyl-hexanoyl]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-[[(3S)-3-[[(3R,4R)-4-azanylpiperidin-3-yl]carbonylamino]-5-methyl-hexanoyl]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-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-5-methyl-hexanoyl]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-[[(3S)-3-[[[(3R,4R)-4-amino-3-piperidinyl]-oxomethyl]amino]-5-methyl-1-oxohexyl]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-[[(3S)-3-[[(3R,4R)-4-aminopiperidine-3-carbonyl]amino]-5-methylhexanoyl]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-[[(3S)-3-[[(3R,4R)-4-aminonipecotoyl]amino]-5-methyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]adipic acid Formula: C44H68N8O9 MolecularWeight: 853.05892

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CC(=O)NC(CC(=O)NC1CCCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)CC(=O)NC(CCC(=O)O)CC(=O)O)C(C)C)NC(=O)C4CNCCC4N

Isomeric SMILES

CC(C)C[C@@H](CC(=O)N[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)C(C)C)NC(=O)[C@@H]4CNCC[C@H]4N

InChI

InChI=1S/C44H68N8O9/c1-25(2)17-29(49-44(61)33-24-46-16-15-34(33)45)19-39(54)52-37(26(3)4)22-40(55)51-36-12-8-6-10-32(36)43(60)50-30(18-27-23-47-35-11-7-5-9-31(27)35)20-38(53)48-28(21-42(58)59)13-14-41(56)57/h5,7,9,11,23,25-26,28-30,32-34,36-37,46-47H,6,8,10,12-22,24,45H2,1-4H3,(H,48,53)(H,49,61)(H,50,60)(H,51,55)(H,52,54)(H,56,57)(H,58,59)/t28-,29-,30-,32+,33+,34+,36+,37+/m0/s1