(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-3-methylbutanamide

• ChemBase ID: 218596
• Molecular Formular: C25H33N3O6
• Molecular Mass: 471.54602
• Monoisotopic Mass: 471.23693579
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1cc(c(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H33N3O6/c1-15(2)23(24(29)26-18-7-8-19(31-3)22(13-18)34-6)27-25(30)28-10-9-16-11-20(32-4)21(33-5)12-17(16)14-28/h7-8,11-13,15,23H,9-10,14H2,1-6H3,(H,26,29)(H,27,30)/t23-/m0/s1
• InChIKey: FPYHYGTZNJSUQC-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274506
• PubChem CID: 16408550

CALCULATED PROPERTIES

• Acid pKa: 13.365947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8094156
• LogD (pH = 7.4): 2.809415
• Log P: 2.8094156
• Molar Refractivity: 129.4591 cm^3
• Polarizability: 49.409924 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds