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

Systemtic Name: (phenylmethyl) 2-azanyl-3-[2-[(4-dimethylaminophenyl)methyl]-3-ethanoylsulfanyl-propanoyl]benzoate hydrochloride Openeye Name: benzyl 3-[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]-2-amino-benzoate hydrochloride CAS Name: 3-[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)-1-oxopropyl]-2-aminobenzoic acid (phenylmethyl) ester hydrochloride IUPAC Name: benzyl 3-[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]-2-aminobenzoate hydrochloride Traditional Name: 3-[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)propanoyl]-2-amino-benzoic acid benzyl ester hydrochloride Formula: C28H31ClN2O4S MolecularWeight: 527.07474

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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.Cl

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.Cl

InChI

InChI=1S/C28H30N2O4S.ClH/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;1H