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

Systemtic Name: (phenylmethyl) 2-azanyl-3-[2-[(4-dimethylaminophenyl)methyl]-3-ethanoylsulfanyl-propanoyl]benzoate Openeye Name: benzyl 3-[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]-2-amino-benzoate CAS Name: 3-[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)-1-oxopropyl]-2-aminobenzoic acid (phenylmethyl) ester IUPAC Name: benzyl 3-[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]-2-aminobenzoate Traditional Name: 3-[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)propanoyl]-2-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)C2=C(C(=CC=C2)C(=O)OCC3=CC=CC=C3)N

Isomeric SMILES

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

InChI

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