3-[[3-nitro-4-[4-(phenylcarbonyl)-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-nitro-4-[4-(phenylcarbonyl)-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitro-benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrophenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitro-benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C26H26N4O6S MolecularWeight: 522.57284

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC=CC=C2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC=CC=C2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)[N+](=O)[O-]

InChI

InChI=1S/C26H26N4O6S/c31-24(32)17-20(23-8-4-15-37-23)27-25(33)19-9-10-21(22(16-19)30(35)36)28-11-5-12-29(14-13-28)26(34)18-6-2-1-3-7-18/h1-4,6-10,15-16,20H,5,11-14,17H2,(H,27,33)(H,31,32)