(3S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-sulfooxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-sulfooxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(tert-butoxycarbonylamino)-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1,4-dioxo-4-sulfooxybutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-keto-4-sulfoxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(tert-butoxycarbonylamino)-4-keto-butyric acid Formula: C56H74N10O18S MolecularWeight: 1207.30796

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C56H74N10O18S/c1-6-8-18-39(61-48(72)37(57)25-33-21-23-35(67)24-22-33)49(73)59-31-45(68)60-42(27-34-30-58-38-20-14-13-17-36(34)38)51(75)62-40(19-9-7-2)50(74)64-44(29-47(71)84-85(80,81)82)52(76)63-41(26-32-15-11-10-12-16-32)53(77)66-54(78)43(28-46(69)70)65-55(79)83-56(3,4)5/h10-17,20-24,30,37,39-44,58,67H,6-9,18-19,25-29,31,57H2,1-5H3,(H,59,73)(H,60,68)(H,61,72)(H,62,75)(H,63,76)(H,64,74)(H,65,79)(H,69,70)(H,66,77,78)(H,80,81,82)/t37-,39-,40-,41-,42-,43-,44-/m0/s1