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

• ChemBase ID: 198239
• Molecular Formular: C20H26N2O6
• Molecular Mass: 390.43024
• Monoisotopic Mass: 390.17908656
• SMILES: C1(N2[C@H](C(=O)NCCC(C)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCCC(C)C
• InChI: InChI=1S/C20H26N2O6/c1-11(2)9-10-21-18(24)13-6-8-15(23)22(13)19-12-5-7-14(26-3)17(27-4)16(12)20(25)28-19/h5,7,11,13,19H,6,8-10H2,1-4H3,(H,21,24)/t13-,19?/m0/s1
• InChIKey: PWGACKJPXDIXGS-YTJLLHSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254149
• PubChem CID: 16399134

CALCULATED PROPERTIES

• Acid pKa: 14.630142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7286186
• LogD (pH = 7.4): 1.7286186
• Log P: 1.7286186
• Molar Refractivity: 100.4585 cm^3
• Polarizability: 39.23755 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds