(2S)-2-[[(3S)-4-[(4-nitrophenyl)amino]-4-oxidanylidene-3-[6-(4-phenylbutanoylamino)hexanoylamino]butanoyl]amino]-3-phosphonooxy-propanoic acid

Systemtic Name: (2S)-2-[[(3S)-4-[(4-nitrophenyl)amino]-4-oxidanylidene-3-[6-(4-phenylbutanoylamino)hexanoylamino]butanoyl]amino]-3-phosphonooxy-propanoic acid Openeye Name: (2S)-2-[[(3S)-4-(4-nitroanilino)-4-oxo-3-[6-(4-phenylbutanoylamino)hexanoylamino]butanoyl]amino]-3-phosphonooxy-propanoic acid CAS Name: (2S)-2-[[(3S)-4-(4-nitroanilino)-1,4-dioxo-3-[[1-oxo-6-[(1-oxo-4-phenylbutyl)amino]hexyl]amino]butyl]amino]-3-phosphonooxypropanoic acid IUPAC Name: (2S)-2-[[(3S)-4-(4-nitroanilino)-4-oxo-3-[6-(4-phenylbutanoylamino)hexanoylamino]butanoyl]amino]-3-phosphonooxypropanoic acid Traditional Name: (2S)-2-[[(3S)-4-keto-4-(4-nitroanilino)-3-[6-(4-phenylbutanoylamino)hexanoylamino]butanoyl]amino]-3-phosphonooxy-propionic acid Formula: C29H38N5O12P MolecularWeight: 679.612081

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCC(=O)NCCCCCC(=O)NC(CC(=O)NC(COP(=O)(O)O)C(=O)O)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CCCC(=O)NCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](COP(=O)(O)O)C(=O)O)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C29H38N5O12P/c35-25(12-7-10-20-8-3-1-4-9-20)30-17-6-2-5-11-26(36)32-23(28(38)31-21-13-15-22(16-14-21)34(41)42)18-27(37)33-24(29(39)40)19-46-47(43,44)45/h1,3-4,8-9,13-16,23-24H,2,5-7,10-12,17-19H2,(H,30,35)(H,31,38)(H,32,36)(H,33,37)(H,39,40)(H2,43,44,45)/t23-,24-/m0/s1