(phenylmethyl) (2R,4S)-2-cyano-4-[(4-methylphenyl)sulfonyl-octyl-amino]pyrrolidine-1-carboxylate

Systemtic Name: (phenylmethyl) (2R,4S)-2-cyano-4-[(4-methylphenyl)sulfonyl-octyl-amino]pyrrolidine-1-carboxylate Openeye Name: benzyl (2R,4S)-2-cyano-4-[octyl(p-tolylsulfonyl)amino]pyrrolidine-1-carboxylate CAS Name: (2R,4S)-2-cyano-4-[(4-methylphenyl)sulfonyl-octylamino]-1-pyrrolidinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (2R,4S)-2-cyano-4-[(4-methylphenyl)sulfonyl-octylamino]pyrrolidine-1-carboxylate Traditional Name: (2R,4S)-2-cyano-4-[octyl(tosyl)amino]pyrrolidine-1-carboxylic acid benzyl ester Formula: C28H37N3O4S MolecularWeight: 511.67608

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN(C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C#N)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCCCCCCCN([C@H]1C[C@@H](N(C1)C(=O)OCC2=CC=CC=C2)C#N)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C28H37N3O4S/c1-3-4-5-6-7-11-18-31(36(33,34)27-16-14-23(2)15-17-27)26-19-25(20-29)30(21-26)28(32)35-22-24-12-9-8-10-13-24/h8-10,12-17,25-26H,3-7,11,18-19,21-22H2,1-2H3/t25-,26+/m1/s1