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

• ChemBase ID: 214697
• Molecular Formular: C27H34ClN3O4
• Molecular Mass: 500.02956
• Monoisotopic Mass: 499.22378426
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCc3c(C2)cccc3)CC1)c1ccccc1)N[C@@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: CC([C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H]1NCc2c(C1)cccc2)c1ccccc1)C.Cl
• InChI: InChI=1S/C27H33N3O4.ClH/c1-18(2)23(25(32)33)29-26(34)27(21-10-4-3-5-11-21)12-14-30(15-13-27)24(31)22-16-19-8-6-7-9-20(19)17-28-22;/h3-11,18,22-23,28H,12-17H2,1-2H3,(H,29,34)(H,32,33);1H/t22-,23+;/m0./s1
• InChIKey: DDYYSASVHGVYBH-PEADMDKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270607
• PubChem CID: 44664832

CALCULATED PROPERTIES

• Acid pKa: 3.6464384
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5447387
• LogD (pH = 7.4): 0.44392958
• Log P: 0.5447936
• Molar Refractivity: 129.332 cm^3
• Polarizability: 50.537094 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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