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

• ChemBase ID: 197099
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NC(CCc2ccccc2)C)CCC1=O
• Canonical SMILES: CC(NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H24N2O4/c1-15(11-12-16-7-3-2-4-8-16)24-21(27)19-13-14-20(26)25(19)22-17-9-5-6-10-18(17)23(28)29-22/h2-10,15,19,22H,11-14H2,1H3,(H,24,27)/t15?,19-,22?/m0/s1
• InChIKey: YWZIKHGMOUDZQZ-WDALLZDZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253009
• PubChem CID: 16398911

CALCULATED PROPERTIES

• Acid pKa: 14.906984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.307321
• LogD (pH = 7.4): 3.307321
• Log P: 3.307321
• Molar Refractivity: 107.4973 cm^3
• Polarizability: 41.872963 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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