3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)phenyl]carbonylamino]butanoate

Systemtic Name: 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)phenyl]carbonylamino]butanoate Openeye Name: isopentyl 4-methylsulfanyl-2-[[2-phenyl-4-(3-pyridylmethylamino)benzoyl]amino]butanoate CAS Name: 4-(methylthio)-2-[[oxo-[2-phenyl-4-(3-pyridinylmethylamino)phenyl]methyl]amino]butanoic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate Traditional Name: 4-(methylthio)-2-[[2-phenyl-4-(3-pyridylmethylamino)benzoyl]amino]butyric acid isoamyl ester Formula: C29H35N3O3S MolecularWeight: 505.6715

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CC=C2)C3=CC=CC=C3

Isomeric SMILES

CC(C)CCOC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C29H35N3O3S/c1-21(2)13-16-35-29(34)27(14-17-36-3)32-28(33)25-12-11-24(31-20-22-8-7-15-30-19-22)18-26(25)23-9-5-4-6-10-23/h4-12,15,18-19,21,27,31H,13-14,16-17,20H2,1-3H3,(H,32,33)