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

• ChemBase ID: 218340
• 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)NCc1ncccc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O4/c1-34-24-15-20-11-13-31(18-21(20)16-25(24)35-2)27(33)30-23(14-19-8-4-3-5-9-19)26(32)29-17-22-10-6-7-12-28-22/h3-10,12,15-16,23H,11,13-14,17-18H2,1-2H3,(H,29,32)(H,30,33)/t23-/m0/s1
• InChIKey: QTQUGNODCGUHHI-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-2-ylmethyl)propanamide
• IUPAC Traditional name: (2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164274250
• PubChem CID: 16408310

CALCULATED PROPERTIES

• Acid pKa: 13.29141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.446312
• LogD (pH = 7.4): 2.4640615
• Log P: 2.4642935
• Molar Refractivity: 132.5312 cm^3
• Polarizability: 51.20551 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