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

• ChemBase ID: 198100
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(cc(c2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3c2cccc3)cc(c1)OC
• InChI: InChI=1S/C21H20N2O6/c1-27-13-9-12(10-14(11-13)28-2)22-19(25)17-7-8-18(24)23(17)20-15-5-3-4-6-16(15)21(26)29-20/h3-6,9-11,17,20H,7-8H2,1-2H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: TVNJFFDTDFVUJX-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254010
• PubChem CID: 16399097

CALCULATED PROPERTIES

• Acid pKa: 12.688725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.135269
• LogD (pH = 7.4): 2.1352668
• Log P: 2.135269
• Molar Refractivity: 103.5947 cm^3
• Polarizability: 39.59292 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