1-(1-adamantyl)ethyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)phenyl]carbonylamino]butanoate

Systemtic Name: 1-(1-adamantyl)ethyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)phenyl]carbonylamino]butanoate Openeye Name: 1-(1-adamantyl)ethyl 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 1-(1-adamantyl)ethyl ester IUPAC Name: 1-(1-adamantyl)ethyl 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 1-(1-adamantyl)ethyl ester Formula: C36H43N3O3S MolecularWeight: 597.80992

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)OC(=O)C(CCSC)NC(=O)C4=C(C=C(C=C4)NCC5=CN=CC=C5)C6=CC=CC=C6

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)OC(=O)C(CCSC)NC(=O)C4=C(C=C(C=C4)NCC5=CN=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C36H43N3O3S/c1-24(36-19-26-15-27(20-36)17-28(16-26)21-36)42-35(41)33(12-14-43-2)39-34(40)31-11-10-30(38-23-25-7-6-13-37-22-25)18-32(31)29-8-4-3-5-9-29/h3-11,13,18,22,24,26-28,33,38H,12,14-17,19-21,23H2,1-2H3,(H,39,40)