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

• ChemBase ID: 213966
• Molecular Formular: C28H36ClN3O4
• Molecular Mass: 514.05614
• Monoisotopic Mass: 513.23943433
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCc3c(C2)cccc3)CC1)c1ccccc1)N[C@H](C(=O)O)CC(C)C.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H]1NCc2c(C1)cccc2)c1ccccc1)C.Cl
• InChI: InChI=1S/C28H35N3O4.ClH/c1-19(2)16-24(26(33)34)30-27(35)28(22-10-4-3-5-11-22)12-14-31(15-13-28)25(32)23-17-20-8-6-7-9-21(20)18-29-23;/h3-11,19,23-24,29H,12-18H2,1-2H3,(H,30,35)(H,33,34);1H/t23-,24-;/m0./s1
• InChIKey: ZZIDQVKOAZBNAO-UKOKCHKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269876
• PubChem CID: 44665866

CALCULATED PROPERTIES

• Acid pKa: 3.694533
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9115906
• LogD (pH = 7.4): 0.81133825
• Log P: 0.91204315
• Molar Refractivity: 134.01 cm^3
• Polarizability: 52.37758 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: Derivatives & analogs of Natural Compounds