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

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

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCCC12CC3CC(C1)CC(C3)C2)NC(=O)C4=C(C=C(C=C4)NCC5=CN=CC=C5)C6=CC=CC=C6

Isomeric SMILES

CSCCC(C(=O)OCCC12CC3CC(C1)CC(C3)C2)NC(=O)C4=C(C=C(C=C4)NCC5=CN=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C36H43N3O3S/c1-43-15-11-33(35(41)42-14-12-36-20-26-16-27(21-36)18-28(17-26)22-36)39-34(40)31-10-9-30(38-24-25-6-5-13-37-23-25)19-32(31)29-7-3-2-4-8-29/h2-10,13,19,23,26-28,33,38H,11-12,14-18,20-22,24H2,1H3,(H,39,40)