(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 197879
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C23H24N2O6/c1-29-18-9-7-14(13-19(18)30-2)11-12-24-21(27)17-8-10-20(26)25(17)22-15-5-3-4-6-16(15)23(28)31-22/h3-7,9,13,17,22H,8,10-12H2,1-2H3,(H,24,27)/t17-,22?/m0/s1
• InChIKey: ZZMNXGUTEAPNEO-LBOXEOMUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253789
• PubChem CID: 16399056

CALCULATED PROPERTIES

• Acid pKa: 14.720191
• 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: 43.269302 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