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

Systemtic Name: octyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)phenyl]carbonylamino]butanoate Openeye Name: octyl 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 octyl ester IUPAC Name: octyl 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 octyl ester Formula: C32H41N3O3S MolecularWeight: 547.75124

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C32H41N3O3S/c1-3-4-5-6-7-11-20-38-32(37)30(18-21-39-2)35-31(36)28-17-16-27(34-24-25-13-12-19-33-23-25)22-29(28)26-14-9-8-10-15-26/h8-10,12-17,19,22-23,30,34H,3-7,11,18,20-21,24H2,1-2H3,(H,35,36)