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

• ChemBase ID: 217943
• Molecular Formular: C27H37N3O5
• Molecular Mass: 483.59978
• Monoisotopic Mass: 483.2733213
• SMILES: N1(C(=O)N[C@H](C(=O)NC(C)C)C(C)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)NC(C)C)C(C)C
• InChI: InChI=1S/C27H37N3O5/c1-16(2)24(26(31)28-17(3)4)29-27(32)30-13-12-19-14-22(34-6)23(35-7)15-21(19)25(30)18-8-10-20(33-5)11-9-18/h8-11,14-17,24-25H,12-13H2,1-7H3,(H,28,31)(H,29,32)/t24-,25?/m0/s1
• InChIKey: XCEVTFICBHZDJX-SKCDSABHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273853
• PubChem CID: 16407931

CALCULATED PROPERTIES

• Acid pKa: 14.45811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5071416
• LogD (pH = 7.4): 3.5071416
• Log P: 3.5071416
• Molar Refractivity: 134.8877 cm^3
• Polarizability: 52.39583 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds