methyl 2-[[4-[4-(1-methylimidazol-4-yl)-3-oxidanylidene-but-1-ynyl]-2-phenyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl 2-[[4-[4-(1-methylimidazol-4-yl)-3-oxidanylidene-but-1-ynyl]-2-phenyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[[4-[4-(1-methylimidazol-4-yl)-3-oxo-but-1-ynyl]-2-phenyl-benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[4-[4-(1-methyl-4-imidazolyl)-3-oxobut-1-ynyl]-2-phenylphenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[4-[4-(1-methylimidazol-4-yl)-3-oxobut-1-ynyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[4-[3-keto-4-(1-methylimidazol-4-yl)but-1-ynyl]-2-phenyl-benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C27H27N3O4S MolecularWeight: 489.58598

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(N=C1)CC(=O)C#CC2=CC(=C(C=C2)C(=O)NC(CCSC)C(=O)OC)C3=CC=CC=C3

Isomeric SMILES

CN1C=C(N=C1)CC(=O)C#CC2=CC(=C(C=C2)C(=O)NC(CCSC)C(=O)OC)C3=CC=CC=C3

InChI

InChI=1S/C27H27N3O4S/c1-30-17-21(28-18-30)16-22(31)11-9-19-10-12-23(24(15-19)20-7-5-4-6-8-20)26(32)29-25(13-14-35-3)27(33)34-2/h4-8,10,12,15,17-18,25H,13-14,16H2,1-3H3,(H,29,32)