(4-nitrophenyl)methyl 2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4-sulfanyl-pyrrolidine-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4-sulfanyl-pyrrolidine-1-carboxylate Openeye Name: (4-nitrophenyl)methyl 2-(4-methyl-1,4-diazepane-1-carbonyl)-4-sulfanyl-pyrrolidine-1-carboxylate CAS Name: 4-mercapto-2-[(4-methyl-1,4-diazepan-1-yl)-oxomethyl]-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 2-(4-methyl-1,4-diazepane-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate Traditional Name: 4-mercapto-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid (4-nitrobenzyl) ester Formula: C19H26N4O5S MolecularWeight: 422.49854

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCCN(CC1)C(=O)C2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

Isomeric SMILES

CN1CCCN(CC1)C(=O)C2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

InChI

InChI=1S/C19H26N4O5S/c1-20-7-2-8-21(10-9-20)18(24)17-11-16(29)12-22(17)19(25)28-13-14-3-5-15(6-4-14)23(26)27/h3-6,16-17,29H,2,7-13H2,1H3