BETA-SECRETASE INHIBITOR IV

Base Information

• Chemical Name: BETA-SECRETASE INHIBITOR IV
• CAS No.: 797035-11-1
• Molecular Formula: C₃₁H₃₈N₄O₅S
• Molecular Weight: 578.733
• Mol file: 797035-11-1.mol

Synonyms:BETA-SECRETASE INHIBITOR IV;1,3-BENZENEDICARBOXAMIDE, N1-[(1S,2R)-3-(CYCLOPROPYLAMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N3-[(1R)-1-PHENYLETHYL]-;N-((1S,2R)-1-BENZYL-3-CYCLOPROPYLAMINO-2-HYDROXY-PROPYL)-5-(METHANESULFONYL-METHYL-AMINO)-N-((R)-1-PHENYL-ETHYL)-ISOPHTHALAMIDE;BACE-1 inhibitor

Chemical Property of BETA-SECRETASE INHIBITOR IV

Chemical Property:

• PKA: 13.72±0.46(Predicted)
• PSA: 136.22000
• Density: 1.30±0.1 g/cm3(Predicted)
• LogP: 5.28090

Purity/Quality:

98% ^*data from raw suppliers

β-SecretaseInhibitorIV ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Uses: beta-Secretase Inhibitor IV is a compound that binds to the active site of BACE-1 and potently blocks its proteolytic activity.

Technology Process of BETA-SECRETASE INHIBITOR IV

There total 9 articles about BETA-SECRETASE INHIBITOR IV which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 84.0%

3-[methyl(methylsulfonyl)amino]-5-((1R)-1-phenylethylaminocarbonyl)benzoate acid (695215-92-0) + (2R,3S)-N-1-cyclopropyl-2-hydroxy-4-phenylbutane-1,3-diamine dihydrochloride → β-secretase inhibitor IV (797035-11-1)

Guidance literature:

With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 0.5h;

DOI:10.1021/jm049379g

Reference yield:

dimethyl 5-aminoisophthalate (99-27-4) → β-secretase inhibitor IV (797035-11-1)

Guidance literature:

Multi-step reaction with 6 steps

1: 75 percent / pyridine / CH₂Cl₂ / 4 h / 20 °C

2: 98 percent / NaH / dimethylformamide / 1 h

3: 82 percent / aq. NaOH / tetrahydrofuran; methanol / 8 h / 0 - 20 °C

4: 95 percent / BOP; diisopropylamine / CH₂Cl₂ / 1 h / 20 °C

5: 100 percent / aq. NaOH / tetrahydrofuran; methanol / 1 h / 50 °C

6: 84 percent / BOP; diisopropylethylamine / CH₂Cl₂ / 0.5 h / 20 °C

With pyridine; sodium hydroxide; sodium hydride; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; diisopropylamine; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm049379g

Reference yield:

(R)-1-phenyl-ethyl-amine (3886-69-9) → β-secretase inhibitor IV (797035-11-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 95 percent / BOP; diisopropylamine / CH₂Cl₂ / 1 h / 20 °C

2: 100 percent / aq. NaOH / tetrahydrofuran; methanol / 1 h / 50 °C

3: 84 percent / BOP; diisopropylethylamine / CH₂Cl₂ / 0.5 h / 20 °C

With sodium hydroxide; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; diisopropylamine; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; methanol; dichloromethane;

DOI:10.1021/jm049379g

upstream raw materials:

3-[methyl(methylsulfonyl)amino]-5-((1R)-1-phenylethylaminocarbonyl)benzoate acid

dimethyl 5-aminoisophthalate

(R)-1-phenyl-ethyl-amine

(1-oxiranyl-2-phenylethyl)carbamic acid tert-butyl ester

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