(2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-methylbutanamide

• ChemBase ID: 217728
• Molecular Formular: C25H31N3O6
• Molecular Mass: 469.53014
• Monoisotopic Mass: 469.22128573
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCc1cc2c(OCO2)cc1)C(C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)N[C@H](C(=O)NCc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C25H31N3O6/c1-15(2)23(24(29)26-12-16-5-6-19-22(9-16)34-14-33-19)27-25(30)28-8-7-17-10-20(31-3)21(32-4)11-18(17)13-28/h5-6,9-11,15,23H,7-8,12-14H2,1-4H3,(H,26,29)(H,27,30)/t23-/m0/s1
• InChIKey: ZIJPRADSMRMITM-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-methylbutanamide
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbutanamide

Database IDs

• PubChem SID: 164273638
• PubChem CID: 16407724

CALCULATED PROPERTIES

• Acid pKa: 14.158147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4548962
• LogD (pH = 7.4): 2.4548962
• Log P: 2.4548962
• Molar Refractivity: 125.3538 cm^3
• Polarizability: 48.695896 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds