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

• ChemBase ID: 218226
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N1(C(=O)N[C@H](C(=O)NC2CC2)C(CC)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)NC1CC1)NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C27H35N3O4/c1-5-17(2)24(26(31)28-20-11-12-20)29-27(32)30-14-13-19-15-22(33-3)23(34-4)16-21(19)25(30)18-9-7-6-8-10-18/h6-10,15-17,20,24-25H,5,11-14H2,1-4H3,(H,28,31)(H,29,32)/t17?,24-,25?/m0/s1
• InChIKey: YFCLQDZVHFOVQY-ZOOHCMMUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274136
• PubChem CID: 16408201

CALCULATED PROPERTIES

• Acid pKa: 14.538389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.801563
• LogD (pH = 7.4): 3.801563
• Log P: 3.801563
• Molar Refractivity: 131.0693 cm^3
• Polarizability: 50.985626 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds