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

Systemtic Name: 3-[[4-(2,5-dimethyl-4-pyridin-3-ylcarbonyl-piperazin-1-yl)-3-nitro-phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-nitro-benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-[2,5-dimethyl-4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]-3-nitrophenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(2,5-dimethyl-4-nicotinoyl-piperazino)-3-nitro-benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C26H27N5O6S MolecularWeight: 537.58748

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C26H27N5O6S/c1-16-15-30(26(35)19-5-3-9-27-13-19)17(2)14-29(16)21-8-7-18(11-22(21)31(36)37)25(34)28-20(12-24(32)33)23-6-4-10-38-23/h3-11,13,16-17,20H,12,14-15H2,1-2H3,(H,28,34)(H,32,33)