N-[(2S,3S)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanamide

• ChemBase ID: 128422
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: C[C@H](NC(=O)C(C)(C)Oc1ncc(C)cc1)[C@@H](Cc1ccc(OCC)cc1)c1cccc(C#N)c1
• Canonical SMILES: CCOc1ccc(cc1)C[C@@H](c1cccc(c1)C#N)[C@@H](NC(=O)C(Oc1ccc(cn1)C)(C)C)C
• InChI: InChI=1S/C29H33N3O3/c1-6-34-25-13-11-22(12-14-25)17-26(24-9-7-8-23(16-24)18-30)21(3)32-28(33)29(4,5)35-27-15-10-20(2)19-31-27/h7-16,19,21,26H,6,17H2,1-5H3,(H,32,33)/t21-,26+/m0/s1
• InChIKey: JWBGLSNXGRDLKH-HFZDXXHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3S)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanamide
• IUPAC Traditional name: N-[(2S,3S)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanamide
• Synonyms: MK-9470

Database IDs

• CAS Number: 945850-36-2
• PubChem SID: 162222729
• PubChem CID: 11167344
• Wikipedia Title: MK-9470

CALCULATED PROPERTIES

• Acid pKa: 13.923022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.028291
• LogD (pH = 7.4): 6.03029
• Log P: 6.0303154
• Molar Refractivity: 137.6171 cm^3
• Polarizability: 53.195465 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false