S-[2-[4-methyl-1-[3-(phenethylcarbamoylamino)-3-phenyl-propanoyl]-1,4-diazepan-2-yl]ethyl] ethanethioate

Systemtic Name: S-[2-[4-methyl-1-[3-(phenethylcarbamoylamino)-3-phenyl-propanoyl]-1,4-diazepan-2-yl]ethyl] ethanethioate Openeye Name: S-[2-[4-methyl-1-[3-(phenethylcarbamoylamino)-3-phenyl-propanoyl]-1,4-diazepan-2-yl]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[4-methyl-1-[1-oxo-3-[[oxo-(phenethylamino)methyl]amino]-3-phenylpropyl]-1,4-diazepan-2-yl]ethyl] ester IUPAC Name: S-[2-[4-methyl-1-[3-(phenethylcarbamoylamino)-3-phenylpropanoyl]-1,4-diazepan-2-yl]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[4-methyl-1-[3-(phenethylcarbamoylamino)-3-phenyl-propanoyl]-1,4-diazepan-2-yl]ethyl] ester Formula: C28H38N4O3S MolecularWeight: 510.69132

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC1CN(CCCN1C(=O)CC(C2=CC=CC=C2)NC(=O)NCCC3=CC=CC=C3)C

Isomeric SMILES

CC(=O)SCCC1CN(CCCN1C(=O)CC(C2=CC=CC=C2)NC(=O)NCCC3=CC=CC=C3)C

InChI

InChI=1S/C28H38N4O3S/c1-22(33)36-19-15-25-21-31(2)17-9-18-32(25)27(34)20-26(24-12-7-4-8-13-24)30-28(35)29-16-14-23-10-5-3-6-11-23/h3-8,10-13,25-26H,9,14-21H2,1-2H3,(H2,29,30,35)