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

• ChemBase ID: 197954
• Molecular Formular: C24H26N2O7
• Molecular Mass: 454.47244
• Monoisotopic Mass: 454.17400118
• SMILES: C1(N2[C@H](C(=O)NCCc3ccc(cc3)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C24H26N2O7/c1-30-15-6-4-14(5-7-15)12-13-25-22(28)17-9-11-19(27)26(17)23-16-8-10-18(31-2)21(32-3)20(16)24(29)33-23/h4-8,10,17,23H,9,11-13H2,1-3H3,(H,25,28)/t17-,23?/m0/s1
• InChIKey: WHLBBTMEUIEZMC-NVHKAFQKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253864
• PubChem CID: 16399074

CALCULATED PROPERTIES

• Acid pKa: 14.551153
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9731636
• LogD (pH = 7.4): 1.9731635
• Log P: 1.9731636
• Molar Refractivity: 117.8671 cm^3
• Polarizability: 45.813824 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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