(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 197852
• Molecular Formular: C24H26N2O8
• Molecular Mass: 470.47184
• Monoisotopic Mass: 470.1689158
• SMILES: C1(N2[C@H](C(=O)NCc3cc(c(cc3)OC)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C24H26N2O8/c1-30-16-8-5-13(11-18(16)32-3)12-25-22(28)15-7-10-19(27)26(15)23-14-6-9-17(31-2)21(33-4)20(14)24(29)34-23/h5-6,8-9,11,15,23H,7,10,12H2,1-4H3,(H,25,28)/t15-,23?/m0/s1
• InChIKey: VVVBQRZDDPVAID-NGMICRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253762
• PubChem CID: 16399050

CALCULATED PROPERTIES

• Acid pKa: 14.289626
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.526831
• LogD (pH = 7.4): 1.526831
• Log P: 1.526831
• Molar Refractivity: 119.5753 cm^3
• Polarizability: 46.528248 Å^3
• Polar Surface Area: 112.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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