(2R)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanamide

• ChemBase ID: 226899
• Molecular Formular: C29H45N3O2
• Molecular Mass: 467.6865
• Monoisotopic Mass: 467.3511777
• SMILES: C(=O)(N[C@@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)Cc1ccccc1)[C@@H]1CC[C@H](CC1)C(C)C
• Canonical SMILES: O=C([C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC[C@H](CC1)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H45N3O2/c1-21(2)23-13-15-24(16-14-23)28(33)31-26(19-22-9-4-3-5-10-22)29(34)30-20-25-11-8-18-32-17-7-6-12-27(25)32/h3-5,9-10,21,23-27H,6-8,11-20H2,1-2H3,(H,30,34)(H,31,33)/t23-,24-,25-,26+,27+/m0/s1
• InChIKey: RKMNNYCWZGTVFG-AFTJIJFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanamide
• IUPAC Traditional name: (2R)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-2-{[(1r,4r)-4-isopropylcyclohexyl]formamido}propanamide

Database IDs

• PubChem SID: 164282809
• PubChem CID: 71754046

CALCULATED PROPERTIES

• Acid pKa: 13.089012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5111758
• LogD (pH = 7.4): 2.830764
• Log P: 4.884401
• Molar Refractivity: 138.1619 cm^3
• Polarizability: 54.45209 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds