(phenylmethyl) 2-[methyl(1-pyridin-4-ylethyl)carbamoyl]-4-sulfanyl-pyrrolidine-1-carboxylate

Systemtic Name: (phenylmethyl) 2-[methyl(1-pyridin-4-ylethyl)carbamoyl]-4-sulfanyl-pyrrolidine-1-carboxylate Openeye Name: benzyl 2-[methyl-[1-(4-pyridyl)ethyl]carbamoyl]-4-sulfanyl-pyrrolidine-1-carboxylate CAS Name: 4-mercapto-2-[[methyl(1-pyridin-4-ylethyl)amino]-oxomethyl]-1-pyrrolidinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[methyl(1-pyridin-4-ylethyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate Traditional Name: 4-mercapto-2-[methyl-[1-(4-pyridyl)ethyl]carbamoyl]pyrrolidine-1-carboxylic acid benzyl ester Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=NC=C1)N(C)C(=O)C2CC(CN2C(=O)OCC3=CC=CC=C3)S

Isomeric SMILES

CC(C1=CC=NC=C1)N(C)C(=O)C2CC(CN2C(=O)OCC3=CC=CC=C3)S

InChI

InChI=1S/C21H25N3O3S/c1-15(17-8-10-22-11-9-17)23(2)20(25)19-12-18(28)13-24(19)21(26)27-14-16-6-4-3-5-7-16/h3-11,15,18-19,28H,12-14H2,1-2H3