S-[2-[[3-(4-acetamidophenyl)-1-(2-dimethylaminoethylamino)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate

Systemtic Name: S-[2-[[3-(4-acetamidophenyl)-1-(2-dimethylaminoethylamino)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-[(4-acetamidophenyl)methyl]-2-(2-dimethylaminoethylamino)-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[3-(4-acetamidophenyl)-1-(2-dimethylaminoethylamino)-1-oxopropan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[3-(4-acetamidophenyl)-1-(2-dimethylaminoethylamino)-1-oxopropan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[1-(4-acetamidobenzyl)-2-(2-dimethylaminoethylamino)-2-keto-ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C28H39N5O4S MolecularWeight: 541.70536

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)CC(C(=O)NCCN(C)C)NC(=O)N(CCC2=CC=CC=C2)CCSC(=O)C

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)CC(C(=O)NCCN(C)C)NC(=O)N(CCC2=CC=CC=C2)CCSC(=O)C

InChI

InChI=1S/C28H39N5O4S/c1-21(34)30-25-12-10-24(11-13-25)20-26(27(36)29-15-17-32(3)4)31-28(37)33(18-19-38-22(2)35)16-14-23-8-6-5-7-9-23/h5-13,26H,14-20H2,1-4H3,(H,29,36)(H,30,34)(H,31,37)