methyl 4-methylsulfanyl-2-[[4-(2-oxidanylidene-2-phenylazanyl-ethyl)-1,4-diazepan-1-yl]carbonylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[4-(2-oxidanylidene-2-phenylazanyl-ethyl)-1,4-diazepan-1-yl]carbonylamino]butanoate Openeye Name: methyl 2-[[4-(2-anilino-2-oxo-ethyl)-1,4-diazepane-1-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[4-(2-anilino-2-oxoethyl)-1,4-diazepan-1-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[4-(2-anilino-2-oxoethyl)-1,4-diazepane-1-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[4-(2-anilino-2-keto-ethyl)-1,4-diazepane-1-carbonyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C20H30N4O4S MolecularWeight: 422.5416

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)N1CCCN(CC1)CC(=O)NC2=CC=CC=C2

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)N1CCCN(CC1)CC(=O)NC2=CC=CC=C2

InChI

InChI=1S/C20H30N4O4S/c1-28-19(26)17(9-14-29-2)22-20(27)24-11-6-10-23(12-13-24)15-18(25)21-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3,(H,21,25)(H,22,27)