3-[[4-[2,5-dimethyl-4-(phenylcarbonyl)piperazin-1-yl]-3-nitro-phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[4-[2,5-dimethyl-4-(phenylcarbonyl)piperazin-1-yl]-3-nitro-phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-benzoyl-2,5-dimethyl-piperazin-1-yl)-3-nitro-benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-(4-benzoyl-2,5-dimethyl-1-piperazinyl)-3-nitrophenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-benzoyl-2,5-dimethylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-benzoyl-2,5-dimethyl-piperazino)-3-nitro-benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C27H28N4O6S MolecularWeight: 536.59942

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(C(CN1C(=O)C2=CC=CC=C2)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)[N+](=O)[O-]

Isomeric SMILES

CC1CN(C(CN1C(=O)C2=CC=CC=C2)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)[N+](=O)[O-]

InChI

InChI=1S/C27H28N4O6S/c1-17-16-30(27(35)19-7-4-3-5-8-19)18(2)15-29(17)22-11-10-20(13-23(22)31(36)37)26(34)28-21(14-25(32)33)24-9-6-12-38-24/h3-13,17-18,21H,14-16H2,1-2H3,(H,28,34)(H,32,33)