(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-methyl-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 218251
• Molecular Formular: C20H26N4O4S
• Molecular Mass: 418.50984
• Monoisotopic Mass: 418.16747633
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1nccs1)C(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)C
• InChI: InChI=1S/C20H26N4O4S/c1-12(2)17(18(25)23-19-21-6-8-29-19)22-20(26)24-7-5-13-9-15(27-3)16(28-4)10-14(13)11-24/h6,8-10,12,17H,5,7,11H2,1-4H3,(H,22,26)(H,21,23,25)/t17-/m0/s1
• InChIKey: FABKYVJQZNCWGR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274161
• PubChem CID: 16408226

CALCULATED PROPERTIES

• Acid pKa: 10.573738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4677963
• LogD (pH = 7.4): 2.4675243
• Log P: 2.4678009
• Molar Refractivity: 111.2144 cm^3
• Polarizability: 42.200066 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds