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

• ChemBase ID: 218768
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: N1(C(=O)N[C@H](C(=O)Nc2cc(OC)ccc2)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C28H31N3O5/c1-18(27(32)30-21-11-8-12-22(16-21)34-2)29-28(33)31-14-13-20-15-24(35-3)25(36-4)17-23(20)26(31)19-9-6-5-7-10-19/h5-12,15-18,26H,13-14H2,1-4H3,(H,29,33)(H,30,32)/t18-,26?/m0/s1
• InChIKey: OIQMTJDZZGDMID-MDYZWHIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274678
• PubChem CID: 16408716

CALCULATED PROPERTIES

• Acid pKa: 12.991851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8638318
• LogD (pH = 7.4): 3.8638308
• Log P: 3.8638318
• Molar Refractivity: 138.2831 cm^3
• Polarizability: 52.767437 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds