(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 197698
• Molecular Formular: C21H19ClN2O6
• Molecular Mass: 430.83836
• Monoisotopic Mass: 430.09316402
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(c(cc2OC)OC)Cl)CCC1=O
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Cl
• InChI: InChI=1S/C21H19ClN2O6/c1-28-16-10-17(29-2)14(9-13(16)22)23-19(26)15-7-8-18(25)24(15)20-11-5-3-4-6-12(11)21(27)30-20/h3-6,9-10,15,20H,7-8H2,1-2H3,(H,23,26)/t15-,20?/m0/s1
• InChIKey: STVRATLZFCJREO-OOJLDXBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164253608
• PubChem CID: 16399021

CALCULATED PROPERTIES

• Acid pKa: 11.988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7393134
• LogD (pH = 7.4): 2.7393029
• Log P: 2.7393136
• Molar Refractivity: 108.3995 cm^3
• Polarizability: 41.532906 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds