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

Systemtic Name: 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(3-methylphenyl)carbonylamino]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(3-methylbenzoyl)amino]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-(4-methoxycarbonyl-1-piperazinyl)-3-[[(3-methylphenyl)-oxomethyl]amino]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-[(3-methylbenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxypiperazino)-3-(m-toluoylamino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C28H30N4O6S MolecularWeight: 550.626

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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)OC

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)OC

InChI

InChI=1S/C28H30N4O6S/c1-18-5-3-6-19(15-18)26(35)29-21-16-20(27(36)30-22(17-25(33)34)24-7-4-14-39-24)8-9-23(21)31-10-12-32(13-11-31)28(37)38-2/h3-9,14-16,22H,10-13,17H2,1-2H3,(H,29,35)(H,30,36)(H,33,34)