(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 196923
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: C1(N2[C@H](C(=O)NCCc3ccccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H24N2O6/c1-29-17-10-8-15-19(20(17)30-2)23(28)31-22(15)25-16(9-11-18(25)26)21(27)24-13-12-14-6-4-3-5-7-14/h3-8,10,16,22H,9,11-13H2,1-2H3,(H,24,27)/t16-,22?/m0/s1
• InChIKey: QNMMIFOXYUEYML-CISYCMJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252833
• PubChem CID: 16398873

CALCULATED PROPERTIES

• Acid pKa: 14.624216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1308348
• LogD (pH = 7.4): 2.1308348
• Log P: 2.1308348
• Molar Refractivity: 111.4039 cm^3
• Polarizability: 43.272556 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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