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

Systemtic Name: propan-2-yl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylamino)methyl]phenyl]carbonylamino]butanoate Openeye Name: isopropyl 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 propan-2-yl ester IUPAC Name: propan-2-yl 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 isopropyl ester Formula: C27H31N3O3S MolecularWeight: 477.61834

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H31N3O3S/c1-19(2)33-27(32)25(13-15-34-3)30-26(31)23-12-11-20(17-29-22-10-7-14-28-18-22)16-24(23)21-8-5-4-6-9-21/h4-12,14,16,18-19,25,29H,13,15,17H2,1-3H3,(H,30,31)