methyl (2S)-2-[(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-phenylpropanoate

• ChemBase ID: 217503
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: N1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-33-24-17-21-14-15-30(26(20-12-8-5-9-13-20)22(21)18-25(24)34-2)28(32)29-23(27(31)35-3)16-19-10-6-4-7-11-19/h4-13,17-18,23,26H,14-16H2,1-3H3,(H,29,32)/t23-,26?/m0/s1
• InChIKey: IFWALWNFRCZRFU-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273413
• PubChem CID: 16407517

CALCULATED PROPERTIES

• Acid pKa: 14.011022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3894215
• LogD (pH = 7.4): 4.3894215
• Log P: 4.3894215
• Molar Refractivity: 132.9307 cm^3
• Polarizability: 51.655273 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds