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

• ChemBase ID: 218543
• Molecular Formular: C20H26N4O4S2
• Molecular Mass: 450.57484
• Monoisotopic Mass: 450.13954733
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1nccs1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1nccs1)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H26N4O4S2/c1-27-16-10-13-4-7-24(12-14(13)11-17(16)28-2)20(26)22-15(5-8-29-3)18(25)23-19-21-6-9-30-19/h6,9-11,15H,4-5,7-8,12H2,1-3H3,(H,22,26)(H,21,23,25)/t15-/m0/s1
• InChIKey: CWEDKZHYPIOXGU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274453
• PubChem CID: 16408501

CALCULATED PROPERTIES

• Acid pKa: 10.57609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2317295
• LogD (pH = 7.4): 2.231459
• Log P: 2.231734
• Molar Refractivity: 119.3075 cm^3
• Polarizability: 45.265182 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds