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

• ChemBase ID: 195636
• Molecular Formular: C25H28N2O8
• Molecular Mass: 484.49842
• Monoisotopic Mass: 484.18456587
• SMILES: C1(N2[C@H](C(=O)NCCc3cc(c(cc3)OC)OC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C25H28N2O8/c1-31-17-8-5-14(13-19(17)33-3)11-12-26-23(29)16-7-10-20(28)27(16)24-15-6-9-18(32-2)22(34-4)21(15)25(30)35-24/h5-6,8-9,13,16,24H,7,10-12H2,1-4H3,(H,26,29)/t16-,24?/m0/s1
• InChIKey: YAOAQWBKBNLBRG-FXIRQEPWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251546
• PubChem CID: 16398618

CALCULATED PROPERTIES

• Acid pKa: 14.494973
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8154923
• LogD (pH = 7.4): 1.8154923
• Log P: 1.8154923
• Molar Refractivity: 124.3303 cm^3
• Polarizability: 48.359833 Å^3
• Polar Surface Area: 112.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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