(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase ID: 218274
• Molecular Formular: C24H31N3O7
• Molecular Mass: 473.51884
• Monoisotopic Mass: 473.21620035
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)N[C@H](C(=O)Nc1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C24H31N3O7/c1-14(23(28)26-17-11-20(32-4)22(34-6)21(12-17)33-5)25-24(29)27-8-7-15-9-18(30-2)19(31-3)10-16(15)13-27/h9-12,14H,7-8,13H2,1-6H3,(H,25,29)(H,26,28)/t14-/m0/s1
• InChIKey: SSSSQJRWWNVBPS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(3,4,5-trimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164274184
• PubChem CID: 16408247

CALCULATED PROPERTIES

• Molar Refractivity: 126.9267 cm^3
• Polarizability: 48.28309 Å^3
• Polar Surface Area: 107.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.077607
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7642491
• LogD (pH = 7.4): 1.7642483
• Log P: 1.7642491

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds