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

Systemtic Name: methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]phenyl]carbonylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(2-pyridylamino)methyl]benzoyl]amino]butanoate CAS Name: 4-(methylthio)-2-[[oxo-[2-phenyl-4-[(2-pyridinylamino)methyl]phenyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate Traditional Name: 4-(methylthio)-2-[[2-phenyl-4-[(2-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=CC=CC=N2)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)CNC2=CC=CC=N2)C3=CC=CC=C3

InChI

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