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

• ChemBase ID: 211734
• Molecular Formular: C24H32ClN3O3
• Molecular Mass: 445.98218
• Monoisotopic Mass: 445.21321958
• SMILES: C(=O)(N[C@@H](C(=O)NCc1ccc(cc1)OC)CC(C)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)CC(C)C.Cl
• InChI: InChI=1S/C24H31N3O3.ClH/c1-16(2)12-22(23(28)26-14-17-8-10-20(30-3)11-9-17)27-24(29)21-13-18-6-4-5-7-19(18)15-25-21;/h4-11,16,21-22,25H,12-15H2,1-3H3,(H,26,28)(H,27,29);1H/t21-,22+;/m0./s1
• InChIKey: ONOQUSASZSIXBQ-UMIAIAFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267644
• PubChem CID: 44666964

CALCULATED PROPERTIES

• Acid pKa: 12.465412
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.91739243
• LogD (pH = 7.4): 2.5687654
• Log P: 2.9625492
• Molar Refractivity: 117.2112 cm^3
• Polarizability: 45.903896 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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