(2R)-3-phenyl-N-(pyridin-3-ylmethyl)-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanamide

• ChemBase ID: 226042
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: C(=O)(N[C@@H](C(=O)NCc1cnccc1)Cc1ccccc1)[C@@H]1CC[C@H](CC1)C(C)C
• Canonical SMILES: CC([C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)NCc1cccnc1)Cc1ccccc1)C
• InChI: InChI=1S/C25H33N3O2/c1-18(2)21-10-12-22(13-11-21)24(29)28-23(15-19-7-4-3-5-8-19)25(30)27-17-20-9-6-14-26-16-20/h3-9,14,16,18,21-23H,10-13,15,17H2,1-2H3,(H,27,30)(H,28,29)/t21-,22-,23-/m1/s1
• InChIKey: IZDINJZJGVNKAW-DNVJHFABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-phenyl-N-(pyridin-3-ylmethyl)-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanamide
• IUPAC Traditional name: (2R)-3-phenyl-N-(pyridin-3-ylmethyl)-2-{[(1r,4r)-4-isopropylcyclohexyl]formamido}propanamide

Database IDs

• PubChem SID: 164281952
• PubChem CID: 71692026

CALCULATED PROPERTIES

• Acid pKa: 12.738737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.879566
• LogD (pH = 7.4): 3.9510894
• Log P: 3.9521048
• Molar Refractivity: 118.6351 cm^3
• Polarizability: 46.494892 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds