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

• ChemBase ID: 218371
• Molecular Formular: C27H36N2O7
• Molecular Mass: 500.58394
• Monoisotopic Mass: 500.2522515
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CC(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc(c(c1)OC)OC)cc(c(c2)OC)OC)CC(C)C
• InChI: InChI=1S/C27H36N2O7/c1-16(2)12-20(26(30)36-7)28-27(31)29-11-10-17-13-23(34-5)24(35-6)15-19(17)25(29)18-8-9-21(32-3)22(14-18)33-4/h8-9,13-16,20,25H,10-12H2,1-7H3,(H,28,31)/t20-,25?/m0/s1
• InChIKey: MOTOGXKKJSCKMT-JINQPTGOSA-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}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino]-4-methylpentanoate

Database IDs

• PubChem SID: 164274281
• PubChem CID: 16408339

CALCULATED PROPERTIES

• Acid pKa: 14.350702
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6718628
• LogD (pH = 7.4): 3.6718628
• Log P: 3.6718628
• Molar Refractivity: 134.9117 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