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

• ChemBase ID: 212586
• Molecular Formular: C24H32ClN3O3
• Molecular Mass: 445.98218
• Monoisotopic Mass: 445.21321958
• SMILES: C(=O)(N[C@H](C(=O)NCc1c(OC)cccc1)CC(C)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](NC(=O)[C@H]1NCc2c(C1)cccc2)CC(C)C.Cl
• InChI: InChI=1S/C24H31N3O3.ClH/c1-16(2)12-21(23(28)26-15-19-10-6-7-11-22(19)30-3)27-24(29)20-13-17-8-4-5-9-18(17)14-25-20;/h4-11,16,20-21,25H,12-15H2,1-3H3,(H,26,28)(H,27,29);1H/t20-,21-;/m0./s1
• InChIKey: FWKHQKXUTBOULP-GUTACTQSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268496
• PubChem CID: 52994162

CALCULATED PROPERTIES

• Acid pKa: 12.581765
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9173921
• LogD (pH = 7.4): 2.5687675
• Log P: 2.9625492
• Molar Refractivity: 117.2112 cm^3
• Polarizability: 45.90414 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