disodium (3S)-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanylhexanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-[[(2S)-1-oxidanylidene-1-[[(2S)-2-[[(2S)-4-oxidanyl-4-oxidanylidene-2-(sulfoamino)butanoyl]amino]-3-(4-sulfonatooxyphenyl)propanoyl]amino]-3-phenyl-propan-2-yl]amino]butanoate

Systemtic Name: disodium (3S)-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanylhexanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-[[(2S)-1-oxidanylidene-1-[[(2S)-2-[[(2S)-4-oxidanyl-4-oxidanylidene-2-(sulfoamino)butanoyl]amino]-3-(4-sulfonatooxyphenyl)propanoyl]amino]-3-phenyl-propan-2-yl]amino]butanoate Openeye Name: disodium (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminohexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(1S)-1-benzyl-2-[[(2S)-2-[[(2S)-4-hydroxy-4-oxo-2-(sulfoamino)butanoyl]amino]-3-(4-sulfonatooxyphenyl)propanoyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoate CAS Name: disodium (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-1-oxohexyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-4-[[(2S)-1-[[(2S)-2-[[(2S)-4-hydroxy-1,4-dioxo-2-(sulfoamino)butyl]amino]-1-oxo-3-(4-sulfonatooxyphenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate IUPAC Name: disodium (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminohexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-2-[[(2S)-4-hydroxy-4-oxo-2-(sulfoamino)butanoyl]amino]-3-(4-sulfonatooxyphenyl)propanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate Traditional Name: disodium (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminohexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(1S)-1-benzyl-2-[[(2S)-2-[[(2S)-4-hydroxy-4-keto-2-(sulfoamino)butanoyl]amino]-3-(4-sulfatophenyl)propanoyl]amino]-2-keto-ethyl]amino]-4-keto-butyrate Formula: C51H64N10Na2O19S2 MolecularWeight: 1231.219

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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)[O-])C(=O)NC(CC3=CC=CC=C3)C(=O)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)[O-])NC(=O)C(CC(=O)O)NS(=O)(=O)O)N.[Na+].[Na+]

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)[O-])C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)[O-])NC(=O)[C@H](CC(=O)O)NS(=O)(=O)O)N.[Na+].[Na+]

InChI

InChI=1S/C51H66N10O19S2.2Na/c1-3-5-15-34(52)45(67)54-28-42(62)55-39(24-31-27-53-35-17-11-10-14-33(31)35)47(69)56-36(16-6-4-2)46(68)59-40(25-43(63)64)48(70)57-37(22-29-12-8-7-9-13-29)49(71)60-50(72)38(23-30-18-20-32(21-19-30)80-82(77,78)79)58-51(73)41(26-44(65)66)61-81(74,75)76;;/h7-14,17-21,27,34,36-41,53,61H,3-6,15-16,22-26,28,52H2,1-2H3,(H,54,67)(H,55,62)(H,56,69)(H,57,70)(H,58,73)(H,59,68)(H,63,64)(H,65,66)(H,60,71,72)(H,74,75,76)(H,77,78,79);;/q;2*+1/p-2/t34-,36-,37-,38-,39-,40-,41-;;/m0../s1