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

• ChemBase ID: 217928
• 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)Nc1cc2c(OCO2)cc1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)Nc1ccc2c(c1)OCO2)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C25H31N3O6/c1-5-15(2)23(24(29)26-18-6-7-19-22(12-18)34-14-33-19)27-25(30)28-9-8-16-10-20(31-3)21(32-4)11-17(16)13-28/h6-7,10-12,15,23H,5,8-9,13-14H2,1-4H3,(H,26,29)(H,27,30)/t15?,23-/m0/s1
• InChIKey: ISZYBQRNDUGCOW-GMTBNIFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273838
• PubChem CID: 16407917

CALCULATED PROPERTIES

• Acid pKa: 13.286818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1925602
• LogD (pH = 7.4): 3.1925597
• Log P: 3.1925602
• Molar Refractivity: 126.9006 cm^3
• Polarizability: 48.68726 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