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

• ChemBase ID: 218362
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NC(C)C)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NC(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-16(2)25-23(28)20(12-17-8-6-5-7-9-17)26-24(29)27-11-10-18-13-21(30-3)22(31-4)14-19(18)15-27/h5-9,13-14,16,20H,10-12,15H2,1-4H3,(H,25,28)(H,26,29)/t20-/m0/s1
• InChIKey: TUQSJEHZABDRHO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274272
• PubChem CID: 16408331

CALCULATED PROPERTIES

• Acid pKa: 14.548808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6494038
• LogD (pH = 7.4): 2.6494038
• Log P: 2.6494038
• Molar Refractivity: 119.7651 cm^3
• Polarizability: 46.195797 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