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

• ChemBase ID: 196971
• Molecular Formular: C25H28N2O6
• Molecular Mass: 452.49962
• Monoisotopic Mass: 452.19473663
• SMILES: C1(N2[C@H](C(=O)NC(CCc3ccccc3)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C25H28N2O6/c1-15(9-10-16-7-5-4-6-8-16)26-23(29)18-12-14-20(28)27(18)24-17-11-13-19(31-2)22(32-3)21(17)25(30)33-24/h4-8,11,13,15,18,24H,9-10,12,14H2,1-3H3,(H,26,29)/t15?,18-,24?/m0/s1
• InChIKey: IUPJITUFANYTCI-NFUMSIQGSA-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-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxo-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252881
• PubChem CID: 16398884

CALCULATED PROPERTIES

• Acid pKa: 14.632749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9919784
• LogD (pH = 7.4): 2.9919784
• Log P: 2.9919784
• Molar Refractivity: 120.4237 cm^3
• Polarizability: 46.94173 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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