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

• ChemBase ID: 217556
• Molecular Formular: C26H34N2O6
• Molecular Mass: 470.55796
• Monoisotopic Mass: 470.24168682
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(CC)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)OC)C(CC)C
• InChI: InChI=1S/C26H34N2O6/c1-7-16(2)23(25(29)34-6)27-26(30)28-13-12-18-14-21(32-4)22(33-5)15-20(18)24(28)17-8-10-19(31-3)11-9-17/h8-11,14-16,23-24H,7,12-13H2,1-6H3,(H,27,30)/t16?,23-,24?/m0/s1
• InChIKey: BVHJJZNULBCISI-IRKXTDDOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273466
• PubChem CID: 16407558

CALCULATED PROPERTIES

• Acid pKa: 14.022831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9074879
• LogD (pH = 7.4): 3.9074879
• Log P: 3.9074879
• Molar Refractivity: 128.3715 cm^3
• Polarizability: 50.120808 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds