methyl (2S)-2-{[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 218599
• Molecular Formular: C26H34N2O7
• Molecular Mass: 486.55736
• Monoisotopic Mass: 486.23660144
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1ccc(c(c1)OC)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H34N2O7/c1-15(2)23(25(29)35-7)27-26(30)28-11-10-16-12-21(33-5)22(34-6)14-18(16)24(28)17-8-9-19(31-3)20(13-17)32-4/h8-9,12-15,23-24H,10-11H2,1-7H3,(H,27,30)/t23-,24?/m0/s1
• InChIKey: QNLKVTPTDHEDAI-UXMRNZNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274509
• PubChem CID: 16408553

CALCULATED PROPERTIES

• Acid pKa: 13.903254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3052478
• LogD (pH = 7.4): 3.3052478
• Log P: 3.305248
• Molar Refractivity: 130.2337 cm^3
• Polarizability: 50.82 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds