methyl 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanoate

• ChemBase ID: 199051
• Molecular Formular: C25H26N2O8
• Molecular Mass: 482.48254
• Monoisotopic Mass: 482.1689158
• SMILES: C1(N2[C@H](C(=O)NC(C(=O)OC)Cc3ccccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C25H26N2O8/c1-32-18-11-9-15-20(21(18)33-2)25(31)35-23(15)27-17(10-12-19(27)28)22(29)26-16(24(30)34-3)13-14-7-5-4-6-8-14/h4-9,11,16-17,23H,10,12-13H2,1-3H3,(H,26,29)/t16?,17-,23?/m0/s1
• InChIKey: LGZPVZJBDYTOBN-BNGSBABLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanoate

Database IDs

• PubChem SID: 164254961
• PubChem CID: 16399318

CALCULATED PROPERTIES

• Acid pKa: 11.542638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9666681
• LogD (pH = 7.4): 1.9666407
• Log P: 1.9666685
• Molar Refractivity: 122.0029 cm^3
• Polarizability: 47.780968 Å^3
• Polar Surface Area: 120.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds