(phenylmethyl) 3-[[2-[(4-dimethylaminophenyl)methyl]-3-ethanoylsulfanyl-propanoyl]amino]benzoate

Systemtic Name: (phenylmethyl) 3-[[2-[(4-dimethylaminophenyl)methyl]-3-ethanoylsulfanyl-propanoyl]amino]benzoate Openeye Name: benzyl 3-[[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]amino]benzoate CAS Name: 3-[[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)-1-oxopropyl]amino]benzoic acid (phenylmethyl) ester IUPAC Name: benzyl 3-[[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]amino]benzoate Traditional Name: 3-[[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)propanoyl]amino]benzoic acid benzyl ester Formula: C28H30N2O4S MolecularWeight: 490.6138

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(CC1=CC=C(C=C1)N(C)C)C(=O)NC2=CC=CC(=C2)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC(=O)SCC(CC1=CC=C(C=C1)N(C)C)C(=O)NC2=CC=CC(=C2)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C28H30N2O4S/c1-20(31)35-19-24(16-21-12-14-26(15-13-21)30(2)3)27(32)29-25-11-7-10-23(17-25)28(33)34-18-22-8-5-4-6-9-22/h4-15,17,24H,16,18-19H2,1-3H3,(H,29,32)