(2S)-4-methyl-N-(1-phenylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride

• ChemBase ID: 212096
• Molecular Formular: C24H32ClN3O2
• Molecular Mass: 429.98278
• Monoisotopic Mass: 429.21830496
• SMILES: C(=O)(NC(c1ccccc1)C)[C@@H](NC(=O)[C@H]1NCc2c(C1)cccc2)CC(C)C.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)NC(c1ccccc1)C)NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C24H31N3O2.ClH/c1-16(2)13-22(24(29)26-17(3)18-9-5-4-6-10-18)27-23(28)21-14-19-11-7-8-12-20(19)15-25-21;/h4-12,16-17,21-22,25H,13-15H2,1-3H3,(H,26,29)(H,27,28);1H/t17?,21-,22-;/m0./s1
• InChIKey: PUQLPKZSJQZGFH-LUJCOVQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-N-(1-phenylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride
• IUPAC Traditional name: (2S)-4-methyl-N-(1-phenylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride

Database IDs

• PubChem SID: 164268006
• PubChem CID: 52994144

CALCULATED PROPERTIES

• Acid pKa: 12.769748
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.491638
• LogD (pH = 7.4): 3.143016
• Log P: 3.5367956
• Molar Refractivity: 115.1668 cm^3
• Polarizability: 45.23842 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds