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

• ChemBase ID: 195873
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: C1(N2[C@H](C(=O)NCc3ccc(cc3)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C23H24N2O6/c1-13-4-6-14(7-5-13)12-24-21(27)16-9-11-18(26)25(16)22-15-8-10-17(29-2)20(30-3)19(15)23(28)31-22/h4-8,10,16,22H,9,11-12H2,1-3H3,(H,24,27)/t16-,22?/m0/s1
• InChIKey: OSQQZBSWOREVIJ-CISYCMJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251783
• PubChem CID: 16398674

CALCULATED PROPERTIES

• Acid pKa: 14.487276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.355595
• LogD (pH = 7.4): 2.3555949
• Log P: 2.355595
• Molar Refractivity: 111.6901 cm^3
• Polarizability: 43.195766 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