(2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase ID: 227275
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCC1(c2ccc(cc2)OC)CCOCC1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)CC(C)C
• InChI: InChI=1S/C27H34N2O4/c1-19(2)16-24(29-17-20-6-4-5-7-23(20)26(29)31)25(30)28-18-27(12-14-33-15-13-27)21-8-10-22(32-3)11-9-21/h4-11,19,24H,12-18H2,1-3H3,(H,28,30)/t24-/m0/s1
• InChIKey: SDLMAOQSZXEDSX-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC Traditional name: (2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamide

Database IDs

• PubChem SID: 164283185
• PubChem CID: 71754405

CALCULATED PROPERTIES

• Acid pKa: 14.958509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.515977
• LogD (pH = 7.4): 3.5159771
• Log P: 3.5159771
• Molar Refractivity: 128.7052 cm^3
• Polarizability: 49.64868 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds