2-(3,3-dimethylbutanoylamino)-3-[2-[2-[[2-ethanoyl-5-[[(E)-2-nitro-1-[(4-nitrophenyl)amino]ethenyl]amino]-1,3-dihydroisoindol-1-yl]carbonylamino]-3-oxidanyl-3-oxidanylidene-propyl]phenyl]propanoic acid

Systemtic Name: 2-(3,3-dimethylbutanoylamino)-3-[2-[2-[[2-ethanoyl-5-[[(E)-2-nitro-1-[(4-nitrophenyl)amino]ethenyl]amino]-1,3-dihydroisoindol-1-yl]carbonylamino]-3-oxidanyl-3-oxidanylidene-propyl]phenyl]propanoic acid Openeye Name: 3-[2-[2-[[2-acetyl-5-[[(E)-2-nitro-1-(4-nitroanilino)vinyl]amino]isoindoline-1-carbonyl]amino]-3-hydroxy-3-oxo-propyl]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid CAS Name: 3-[2-[2-[[[2-acetyl-5-[[(E)-2-nitro-1-(4-nitroanilino)ethenyl]amino]-1,3-dihydroisoindol-1-yl]-oxomethyl]amino]-3-hydroxy-3-oxopropyl]phenyl]-2-[(3,3-dimethyl-1-oxobutyl)amino]propanoic acid IUPAC Name: 3-[2-[2-[[2-acetyl-5-[[(E)-2-nitro-1-(4-nitroanilino)ethenyl]amino]-1,3-dihydroisoindole-1-carbonyl]amino]-3-hydroxy-3-oxopropyl]phenyl]-2-(3,3-dimethylbutanoylamino)propanoic acid Traditional Name: 3-[2-[2-[[2-acetyl-5-[[(E)-2-nitro-1-(4-nitroanilino)vinyl]amino]isoindoline-1-carbonyl]amino]-3-hydroxy-3-keto-propyl]phenyl]-2-(3,3-dimethylbutanoylamino)propionic acid Formula: C37H41N7O11 MolecularWeight: 759.76174

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC2=C(C1C(=O)NC(CC3=CC=CC=C3CC(C(=O)O)NC(=O)CC(C)(C)C)C(=O)O)C=CC(=C2)NC(=C[N+](=O)[O-])NC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC(=O)N1CC2=C(C1C(=O)NC(CC3=CC=CC=C3CC(C(=O)O)NC(=O)CC(C)(C)C)C(=O)O)C=CC(=C2)N/C(=C/[N+](=O)[O-])/NC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C37H41N7O11/c1-21(45)42-19-24-15-26(39-31(20-43(52)53)38-25-9-12-27(13-10-25)44(54)55)11-14-28(24)33(42)34(47)41-30(36(50)51)17-23-8-6-5-7-22(23)16-29(35(48)49)40-32(46)18-37(2,3)4/h5-15,20,29-30,33,38-39H,16-19H2,1-4H3,(H,40,46)(H,41,47)(H,48,49)(H,50,51)/b31-20+