(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 218275
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCc1cnccc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NCc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O4/c1-34-24-14-21-10-12-31(18-22(21)15-25(24)35-2)27(33)30-23(13-19-7-4-3-5-8-19)26(32)29-17-20-9-6-11-28-16-20/h3-9,11,14-16,23H,10,12-13,17-18H2,1-2H3,(H,29,32)(H,30,33)/t23-/m0/s1
• InChIKey: VEGRVEQVGIJLAW-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274185
• PubChem CID: 16408248

CALCULATED PROPERTIES

• Acid pKa: 14.287446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3102832
• LogD (pH = 7.4): 2.3818078
• Log P: 2.3828216
• Molar Refractivity: 133.0534 cm^3
• Polarizability: 51.20467 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds