(2S)-4-methyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase ID: 227880
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)Nc1cc2c(C(=O)OC2)cc1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1Cc2c(C1=O)cccc2)C(=O)Nc1ccc2c(c1)COC2=O)C
• InChI: InChI=1S/C22H22N2O4/c1-13(2)9-19(24-11-14-5-3-4-6-17(14)21(24)26)20(25)23-16-7-8-18-15(10-16)12-28-22(18)27/h3-8,10,13,19H,9,11-12H2,1-2H3,(H,23,25)/t19-/m0/s1
• InChIKey: FDXJAQGQXISWAQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC Traditional name: (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(1-oxo-3H-isoindol-2-yl)pentanamide

Database IDs

• PubChem SID: 164283790
• PubChem CID: 71754998

CALCULATED PROPERTIES

• Acid pKa: 12.610743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3123293
• LogD (pH = 7.4): 3.312327
• Log P: 3.3123295
• Molar Refractivity: 106.5937 cm^3
• Polarizability: 39.80495 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds