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

Systemtic Name: 3-[[4-[4-(4-cyanophenyl)carbonyl-2,5-dimethyl-piperazin-1-yl]-3-nitro-phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-[4-(4-cyanobenzoyl)-2,5-dimethyl-piperazin-1-yl]-3-nitro-benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-[4-[(4-cyanophenyl)-oxomethyl]-2,5-dimethyl-1-piperazinyl]-3-nitrophenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-[4-(4-cyanobenzoyl)-2,5-dimethylpiperazin-1-yl]-3-nitrobenzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-[4-(4-cyanobenzoyl)-2,5-dimethyl-piperazino]-3-nitro-benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C28H27N5O6S MolecularWeight: 561.60888

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C28H27N5O6S/c1-17-16-32(28(37)20-7-5-19(14-29)6-8-20)18(2)15-31(17)23-10-9-21(12-24(23)33(38)39)27(36)30-22(13-26(34)35)25-4-3-11-40-25/h3-12,17-18,22H,13,15-16H2,1-2H3,(H,30,36)(H,34,35)