methyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[4-(4-acetamidobenzyl)-1,4-diazepane-1-carbonyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C21H32N4O4S MolecularWeight: 436.56818

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)CN2CCCN(CC2)C(=O)NC(CCSC)C(=O)OC

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)CN2CCCN(CC2)C(=O)NC(CCSC)C(=O)OC

InChI

InChI=1S/C21H32N4O4S/c1-16(26)22-18-7-5-17(6-8-18)15-24-10-4-11-25(13-12-24)21(28)23-19(9-14-30-3)20(27)29-2/h5-8,19H,4,9-15H2,1-3H3,(H,22,26)(H,23,28)