methyl 2-[(2R)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-amido]-4,5-dimethoxybenzoate

• ChemBase ID: 198302
• Molecular Formular: C25H26N2O10
• Molecular Mass: 514.48134
• Monoisotopic Mass: 514.15874504
• SMILES: C1(N2[C@@H](C(=O)Nc3c(cc(c(c3)OC)OC)C(=O)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)[C@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC)OC
• InChI: InChI=1S/C25H26N2O10/c1-32-16-8-6-12-20(21(16)35-4)25(31)37-23(12)27-15(7-9-19(27)28)22(29)26-14-11-18(34-3)17(33-2)10-13(14)24(30)36-5/h6,8,10-11,15,23H,7,9H2,1-5H3,(H,26,29)/t15-,23?/m1/s1
• InChIKey: AXVDXTFGRBBDAA-NKTHEXPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2R)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-amido]-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-[(2R)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-amido]-4,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164254212
• PubChem CID: 16399153

CALCULATED PROPERTIES

• Acid pKa: 11.849534
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.4734032
• LogD (pH = 7.4): 2.4733887
• Log P: 2.4734035
• Molar Refractivity: 128.5464 cm^3
• Polarizability: 49.192417 Å^3
• Polar Surface Area: 138.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds