S-[2-[[1-(4-methyl-1,4-diazepan-1-yl)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate

Systemtic Name: S-[2-[[1-(4-methyl-1,4-diazepan-1-yl)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[1-(4-methyl-1,4-diazepan-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[1-(4-methyl-1,4-diazepan-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[1-benzyl-2-keto-2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C28H38N4O3S MolecularWeight: 510.69132

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCN(CC3)C

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCN(CC3)C

InChI

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