3-[[4-(3-methylphenyl)carbonyl-1-(2-phenylsulfanylethanoyl)piperazin-2-yl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[4-(3-methylphenyl)carbonyl-1-(2-phenylsulfanylethanoyl)piperazin-2-yl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(3-methylbenzoyl)-1-(2-phenylsulfanylacetyl)piperazine-2-carbonyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-[(3-methylphenyl)-oxomethyl]-1-[1-oxo-2-(phenylthio)ethyl]-2-piperazinyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(3-methylbenzoyl)-1-(2-phenylsulfanylacetyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-m-toluoyl-1-[2-(phenylthio)acetyl]piperazine-2-carbonyl]amino]-3-(2-thienyl)propionic acid Formula: C28H29N3O5S2 MolecularWeight: 551.67696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)N2CCN(C(C2)C(=O)NC(CC(=O)O)C3=CC=CS3)C(=O)CSC4=CC=CC=C4

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)N2CCN(C(C2)C(=O)NC(CC(=O)O)C3=CC=CS3)C(=O)CSC4=CC=CC=C4

InChI

InChI=1S/C28H29N3O5S2/c1-19-7-5-8-20(15-19)28(36)30-12-13-31(25(32)18-38-21-9-3-2-4-10-21)23(17-30)27(35)29-22(16-26(33)34)24-11-6-14-37-24/h2-11,14-15,22-23H,12-13,16-18H2,1H3,(H,29,35)(H,33,34)