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

• ChemBase ID: 217584
• Molecular Formular: C27H36N2O7
• Molecular Mass: 500.58394
• Monoisotopic Mass: 500.2522515
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(CC)C)C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccc(c(c1)OC)OC)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C27H36N2O7/c1-8-16(2)24(26(30)36-7)28-27(31)29-12-11-17-13-22(34-5)23(35-6)15-19(17)25(29)18-9-10-20(32-3)21(14-18)33-4/h9-10,13-16,24-25H,8,11-12H2,1-7H3,(H,28,31)/t16?,24-,25?/m0/s1
• InChIKey: XSKNTWZNGHYQNJ-LGHKQPAUSA-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-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino]-3-methylpentanoate

Database IDs

• PubChem SID: 164273494
• PubChem CID: 16407583

CALCULATED PROPERTIES

• Acid pKa: 13.928397
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7498167
• LogD (pH = 7.4): 3.7498164
• Log P: 3.7498167
• Molar Refractivity: 134.8347 cm^3
• Polarizability: 52.655605 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds