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

Systemtic Name: 3-[[4-(4-fluorophenyl)carbonyl-1-(2-phenylsulfanylethanoyl)piperazin-2-yl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-fluorobenzoyl)-1-(2-phenylsulfanylacetyl)piperazine-2-carbonyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-[(4-fluorophenyl)-oxomethyl]-1-[1-oxo-2-(phenylthio)ethyl]-2-piperazinyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-fluorobenzoyl)-1-(2-phenylsulfanylacetyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-fluorobenzoyl)-1-[2-(phenylthio)acetyl]piperazine-2-carbonyl]amino]-3-(2-thienyl)propionic acid Formula: C27H26FN3O5S2 MolecularWeight: 555.640843

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(CN1C(=O)C2=CC=C(C=C2)F)C(=O)NC(CC(=O)O)C3=CC=CS3)C(=O)CSC4=CC=CC=C4

Isomeric SMILES

C1CN(C(CN1C(=O)C2=CC=C(C=C2)F)C(=O)NC(CC(=O)O)C3=CC=CS3)C(=O)CSC4=CC=CC=C4

InChI

InChI=1S/C27H26FN3O5S2/c28-19-10-8-18(9-11-19)27(36)30-12-13-31(24(32)17-38-20-5-2-1-3-6-20)22(16-30)26(35)29-21(15-25(33)34)23-7-4-14-37-23/h1-11,14,21-22H,12-13,15-17H2,(H,29,35)(H,33,34)