methyl 5-[[4-(2-benzamido-4-methylsulfanyl-butanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(2-benzamido-4-methylsulfanyl-butanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(2-benzamido-4-methylsulfanyl-butanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[2-benzamido-4-(methylthio)-1-oxobutyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(2-benzamido-4-methylsulfanylbutanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[2-benzamido-4-(methylthio)butanoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C24H31N3O5S MolecularWeight: 473.58504

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C(CCSC)NC(=O)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C(CCSC)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C24H31N3O5S/c1-31-24(30)21-10-9-19(32-21)17-26-12-6-13-27(15-14-26)23(29)20(11-16-33-2)25-22(28)18-7-4-3-5-8-18/h3-5,7-10,20H,6,11-17H2,1-2H3,(H,25,28)