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

• ChemBase ID: 218126
• 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)CC(C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OCO2)CC(C)C
• InChI: InChI=1S/C25H31N3O6/c1-15(2)9-19(24(29)26-18-5-6-20-23(12-18)34-14-33-20)27-25(30)28-8-7-16-10-21(31-3)22(32-4)11-17(16)13-28/h5-6,10-12,15,19H,7-9,13-14H2,1-4H3,(H,26,29)(H,27,30)/t19-/m0/s1
• InChIKey: MGEOCXYMTJRQAS-IBGZPJMESA-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]-4-methylpentanamide
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanamide

Database IDs

• PubChem SID: 164274036
• PubChem CID: 16408104

CALCULATED PROPERTIES

• Acid pKa: 13.305836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1146064
• LogD (pH = 7.4): 3.114606
• Log P: 3.1146066
• Molar Refractivity: 126.9776 cm^3
• Polarizability: 48.687263 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