(phenylmethyl) 2-[4-(2-benzamido-4-methylsulfanyl-butanoyl)-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-(2-benzamido-4-methylsulfanyl-butanoyl)-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-(2-benzamido-4-methylsulfanyl-butanoyl)-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[2-benzamido-4-(methylthio)-1-oxobutyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(2-benzamido-4-methylsulfanylbutanoyl)-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[2-benzamido-4-(methylthio)butanoyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C26H33N3O4S MolecularWeight: 483.62292

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)N1CCCN(CC1)CC(=O)OCC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

Isomeric SMILES

CSCCC(C(=O)N1CCCN(CC1)CC(=O)OCC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C26H33N3O4S/c1-34-18-13-23(27-25(31)22-11-6-3-7-12-22)26(32)29-15-8-14-28(16-17-29)19-24(30)33-20-21-9-4-2-5-10-21/h2-7,9-12,23H,8,13-20H2,1H3,(H,27,31)