(3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[3-[[(1S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]pentyl]amino]-3-oxidanylidene-propanoyl]amino]propanoyl]-methyl-amino]pentanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[3-[[(1S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]pentyl]amino]-3-oxidanylidene-propanoyl]amino]propanoyl]-methyl-amino]pentanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[3-[[(1S)-1-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]pentyl]amino]-3-oxo-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methyl-amino]pentanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[3-[[(1S)-1-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]pentyl]amino]-1,3-dioxopropyl]amino]-1-oxopropyl]-methylamino]-1-oxopentyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[3-[[(1S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]pentyl]amino]-3-oxopropanoyl]amino]propanoyl]-methylamino]pentanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[3-[[(1S)-1-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-sulfoxyphenyl)propanoyl]amino]pentyl]amino]-3-keto-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methyl-amino]pentanoyl]amino]-4-keto-butyric acid Formula: C52H69N9O15S MolecularWeight: 1092.22056

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(NC(=O)CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N(C)C(CCC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)OC(C)(C)C

Isomeric SMILES

CCCC[C@@H](NC(=O)CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N(C)[C@@H](CCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C52H69N9O15S/c1-7-9-20-42(60-48(68)38(58-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)59-44(63)29-43(62)55-40(27-33-30-54-36-19-14-13-18-35(33)36)50(70)61(6)41(15-8-2)49(69)57-39(28-45(64)65)47(67)56-37(46(53)66)25-31-16-11-10-12-17-31/h10-14,16-19,21-24,30,37-42,54H,7-9,15,20,25-29H2,1-6H3,(H2,53,66)(H,55,62)(H,56,67)(H,57,69)(H,58,71)(H,59,63)(H,60,68)(H,64,65)(H,72,73,74)/t37-,38-,39-,40-,41-,42-/m0/s1