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

• ChemBase ID: 225961
• Molecular Formular: C25H38N2O3
• Molecular Mass: 414.58082
• Monoisotopic Mass: 414.28824309
• SMILES: C(=O)(N[C@@H](C(=O)NCC1CCOCC1)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)NCC1CCOCC1)Cc1ccccc1)C
• InChI: InChI=1S/C25H38N2O3/c1-18(2)21-8-10-22(11-9-21)24(28)27-23(16-19-6-4-3-5-7-19)25(29)26-17-20-12-14-30-15-13-20/h3-7,18,20-23H,8-17H2,1-2H3,(H,26,29)(H,27,28)/t21-,22-,23-/m1/s1
• InChIKey: QWWPPLKLWCLNKY-DNVJHFABSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281871
• PubChem CID: 71691958

CALCULATED PROPERTIES

• Acid pKa: 12.987545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8670905
• LogD (pH = 7.4): 3.86709
• Log P: 3.867091
• Molar Refractivity: 119.4729 cm^3
• Polarizability: 46.968605 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds