4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethanoylamino)phenyl]carbonylamino]butanoic acid

Systemtic Name: 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethanoylamino)phenyl]carbonylamino]butanoic acid Openeye Name: 4-methylsulfanyl-2-[[2-phenyl-4-[[2-(3-pyridyl)acetyl]amino]benzoyl]amino]butanoic acid CAS Name: 4-(methylthio)-2-[[oxo-[4-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-phenylphenyl]methyl]amino]butanoic acid IUPAC Name: 4-methylsulfanyl-2-[[2-phenyl-4-[(2-pyridin-3-ylacetyl)amino]benzoyl]amino]butanoic acid Traditional Name: 4-(methylthio)-2-[[2-phenyl-4-[[2-(3-pyridyl)acetyl]amino]benzoyl]amino]butyric acid Formula: C25H25N3O4S MolecularWeight: 463.5487

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)NC(=O)CC2=CN=CC=C2)C3=CC=CC=C3

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)NC(=O)CC2=CN=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C25H25N3O4S/c1-33-13-11-22(25(31)32)28-24(30)20-10-9-19(15-21(20)18-7-3-2-4-8-18)27-23(29)14-17-6-5-12-26-16-17/h2-10,12,15-16,22H,11,13-14H2,1H3,(H,27,29)(H,28,30)(H,31,32)