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

Systemtic Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-nitro-phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-nitro-benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-nitrophenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-1,4-diazepan-1-yl)-3-nitro-benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C21H24N4O7S MolecularWeight: 476.50286

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O7S/c1-32-21(29)24-8-3-7-23(9-10-24)16-6-5-14(12-17(16)25(30)31)20(28)22-15(13-19(26)27)18-4-2-11-33-18/h2,4-6,11-12,15H,3,7-10,13H2,1H3,(H,22,28)(H,26,27)