(2S)-3-phenyl-2-({4-phenyl-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

• ChemBase ID: 208969
• Molecular Formular: C31H34ClN3O4
• Molecular Mass: 548.07236
• Monoisotopic Mass: 547.22378426
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCc3c(C2)cccc3)CC1)c1ccccc1)N[C@H](C(=O)O)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1(CCN(CC1)C(=O)[C@H]1NCc2c(C1)cccc2)c1ccccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C31H33N3O4.ClH/c35-28(26-20-23-11-7-8-12-24(23)21-32-26)34-17-15-31(16-18-34,25-13-5-2-6-14-25)30(38)33-27(29(36)37)19-22-9-3-1-4-10-22;/h1-14,26-27,32H,15-21H2,(H,33,38)(H,36,37);1H/t26-,27-;/m0./s1
• InChIKey: IMRUMMCBCAIDFY-WMXJXTQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-({4-phenyl-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-3-phenyl-2-({4-phenyl-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

Database IDs

• PubChem SID: 164264879
• PubChem CID: 44667373

CALCULATED PROPERTIES

• Acid pKa: 3.6261382
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3134774
• LogD (pH = 7.4): 1.2124509
• Log P: 1.3133769
• Molar Refractivity: 144.9554 cm^3
• Polarizability: 56.445946 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds