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

Systemtic Name: 3-[[3-[(3-methylphenyl)carbonylamino]-4-(4-pyridin-3-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-[(3-methylbenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-[[(3-methylphenyl)-oxomethyl]amino]-4-[4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-[(3-methylbenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-(m-toluoylamino)-4-(4-nicotinoylpiperazino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C32H31N5O5S MolecularWeight: 597.68404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)N4CCN(CC4)C(=O)C5=CN=CC=C5

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)N4CCN(CC4)C(=O)C5=CN=CC=C5

InChI

InChI=1S/C32H31N5O5S/c1-21-5-2-6-22(17-21)30(40)34-25-18-23(31(41)35-26(19-29(38)39)28-8-4-16-43-28)9-10-27(25)36-12-14-37(15-13-36)32(42)24-7-3-11-33-20-24/h2-11,16-18,20,26H,12-15,19H2,1H3,(H,34,40)(H,35,41)(H,38,39)