methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylamino)methyl]phenyl]carbonylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylamino)methyl]phenyl]carbonylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(3-pyridylamino)methyl]benzoyl]amino]butanoate CAS Name: 4-(methylthio)-2-[[oxo-[2-phenyl-4-[(3-pyridinylamino)methyl]phenyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]butanoate Traditional Name: 4-(methylthio)-2-[[2-phenyl-4-[(3-pyridylamino)methyl]benzoyl]amino]butyric acid methyl ester Formula: C25H27N3O3S MolecularWeight: 449.56518

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)CNC2=CN=CC=C2)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)CNC2=CN=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C25H27N3O3S/c1-31-25(30)23(12-14-32-2)28-24(29)21-11-10-18(16-27-20-9-6-13-26-17-20)15-22(21)19-7-4-3-5-8-19/h3-11,13,15,17,23,27H,12,14,16H2,1-2H3,(H,28,29)