3-[[3-[(4-nitrophenyl)carbamoylamino]-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[(4-nitroanilino)-oxomethyl]amino]-4-[4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-[(4-nitrophenyl)carbamoylamino]-4-[4-(2-thenoyl)piperazino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C31H29N7O7S MolecularWeight: 643.66966

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)NC(=O)NC4=CC=C(C=C4)[N+](=O)[O-])C(=O)C5=CC=CS5

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)NC(=O)NC4=CC=C(C=C4)[N+](=O)[O-])C(=O)C5=CC=CS5

InChI

InChI=1S/C31H29N7O7S/c39-28(40)18-24(21-3-1-11-32-19-21)34-29(41)20-5-10-26(36-12-14-37(15-13-36)30(42)27-4-2-16-46-27)25(17-20)35-31(43)33-22-6-8-23(9-7-22)38(44)45/h1-11,16-17,19,24H,12-15,18H2,(H,34,41)(H,39,40)(H2,33,35,43)