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

• ChemBase ID: 218358
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1ccccc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)Nc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H29N3O4/c1-33-24-16-20-13-14-30(18-21(20)17-25(24)34-2)27(32)29-23(15-19-9-5-3-6-10-19)26(31)28-22-11-7-4-8-12-22/h3-12,16-17,23H,13-15,18H2,1-2H3,(H,28,31)(H,29,32)/t23-/m0/s1
• InChIKey: DDLIBEFEMZFWBA-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274268
• PubChem CID: 16408327

CALCULATED PROPERTIES

• Acid pKa: 13.243544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8935893
• LogD (pH = 7.4): 3.8935885
• Log P: 3.8935893
• Molar Refractivity: 132.1561 cm^3
• Polarizability: 50.250004 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds