(2S)-N-(2H-1,3-benzodioxol-5-yl)-4-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride

• ChemBase ID: 212748
• Molecular Formular: C23H28ClN3O4
• Molecular Mass: 445.93912
• Monoisotopic Mass: 445.17683407
• SMILES: C(=O)(N[C@H](C(=O)Nc1cc2c(OCO2)cc1)CC(C)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C23H27N3O4.ClH/c1-14(2)9-19(23(28)25-17-7-8-20-21(11-17)30-13-29-20)26-22(27)18-10-15-5-3-4-6-16(15)12-24-18;/h3-8,11,14,18-19,24H,9-10,12-13H2,1-2H3,(H,25,28)(H,26,27);1H/t18-,19-;/m0./s1
• InChIKey: UWGHJELSSMBKHH-HLRBRJAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-methyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]pentanamide hydrochloride

Database IDs

• PubChem SID: 164268658
• PubChem CID: 52994168

CALCULATED PROPERTIES

• Acid pKa: 12.183202
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.99139386
• LogD (pH = 7.4): 2.6427584
• Log P: 3.0365493
• Molar Refractivity: 113.4607 cm^3
• Polarizability: 44.004005 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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