(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxo-N-[4-(propan-2-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 196607
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(cc3)C(C)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H26N2O6/c1-13(2)14-5-7-15(8-6-14)25-22(28)17-10-12-19(27)26(17)23-16-9-11-18(30-3)21(31-4)20(16)24(29)32-23/h5-9,11,13,17,23H,10,12H2,1-4H3,(H,25,28)/t17-,23?/m0/s1
• InChIKey: HFUCERTYCQLSKU-NVHKAFQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxo-N-[4-(propan-2-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-isopropylphenyl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252517
• PubChem CID: 16398819

CALCULATED PROPERTIES

• Acid pKa: 13.567383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.380278
• LogD (pH = 7.4): 3.3802779
• Log P: 3.380278
• Molar Refractivity: 117.7855 cm^3
• Polarizability: 45.0191 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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