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

• ChemBase ID: 217982
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NC1CC1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O4/c1-30-21-13-17-10-11-27(15-18(17)14-22(21)31-2)24(29)26-20(23(28)25-19-8-9-19)12-16-6-4-3-5-7-16/h3-7,13-14,19-20H,8-12,15H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1
• InChIKey: DLZKUOLVRQUQGA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273892
• PubChem CID: 16407969

CALCULATED PROPERTIES

• Acid pKa: 14.467231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3415854
• LogD (pH = 7.4): 2.3415854
• Log P: 2.3415854
• Molar Refractivity: 117.8089 cm^3
• Polarizability: 45.470867 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