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

• ChemBase ID: 218544
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1ccc(cc1)OC)C(CC)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H](C(CC)C)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H33N3O5/c1-6-16(2)23(24(29)26-19-7-9-20(31-3)10-8-19)27-25(30)28-12-11-17-13-21(32-4)22(33-5)14-18(17)15-28/h7-10,13-14,16,23H,6,11-12,15H2,1-5H3,(H,26,29)(H,27,30)/t16?,23-/m0/s1
• InChIKey: GHYRMCXNXNFNSZ-KESSSICBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274454
• PubChem CID: 16408502

CALCULATED PROPERTIES

• Acid pKa: 13.6808815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4116554
• LogD (pH = 7.4): 3.4116552
• Log P: 3.4116554
• Molar Refractivity: 127.5969 cm^3
• Polarizability: 48.711906 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds