(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(3-methoxyphenyl)-4-methylpentanamide

• ChemBase ID: 217784
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@@H](NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)CC(C)C
• InChI: InChI=1S/C25H33N3O5/c1-16(2)11-21(24(29)26-19-7-6-8-20(14-19)31-3)27-25(30)28-10-9-17-12-22(32-4)23(33-5)13-18(17)15-28/h6-8,12-14,16,21H,9-11,15H2,1-5H3,(H,26,29)(H,27,30)/t21-/m0/s1
• InChIKey: ZXNUTUSJHPFNSH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273694
• PubChem CID: 16407779

CALCULATED PROPERTIES

• Acid pKa: 12.980254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3337018
• LogD (pH = 7.4): 3.3337007
• Log P: 3.3337018
• Molar Refractivity: 127.6739 cm^3
• Polarizability: 48.712666 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