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

• ChemBase ID: 218583
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCc1ccccc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H31N3O4/c1-34-25-16-22-13-14-31(19-23(22)17-26(25)35-2)28(33)30-24(15-20-9-5-3-6-10-20)27(32)29-18-21-11-7-4-8-12-21/h3-12,16-17,24H,13-15,18-19H2,1-2H3,(H,29,32)(H,30,33)/t24-/m0/s1
• InChIKey: IVOQQUJEYUJPOX-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274493
• PubChem CID: 16408538

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.511093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.600494
• LogD (pH = 7.4): 3.600494
• Log P: 3.600494
• Molar Refractivity: 135.2103 cm^3
• Polarizability: 52.10044 Å^3
• Polar Surface Area: 79.9 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds