methyl 5-[[4-(2-acetamido-3-phenylsulfanyl-propanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(2-acetamido-3-phenylsulfanyl-propanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(2-acetamido-3-phenylsulfanyl-propanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[2-acetamido-1-oxo-3-(phenylthio)propyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(2-acetamido-3-phenylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[2-acetamido-3-(phenylthio)propanoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C23H29N3O5S MolecularWeight: 459.55846

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=CC=C1)C(=O)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

Isomeric SMILES

CC(=O)NC(CSC1=CC=CC=C1)C(=O)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

InChI

InChI=1S/C23H29N3O5S/c1-17(27)24-20(16-32-19-7-4-3-5-8-19)22(28)26-12-6-11-25(13-14-26)15-18-9-10-21(31-18)23(29)30-2/h3-5,7-10,20H,6,11-16H2,1-2H3,(H,24,27)