Des-N-(methoxycarbonyl)-L-tert-leucine Atazanavir Trihydrochloride

Base Information

• Chemical Name: Des-N-(methoxycarbonyl)-L-tert-leucine Atazanavir Trihydrochloride
• CAS No.: 198904-87-9
• Molecular Formula: C22H26N4O^.3ClH
• Molecular Weight: 471.86
• Hs Code.: 2942000000
• European Community (EC) Number: 696-655-0
• Nikkaji Number: J1.900.329I
• Wikidata: Q76415973
• Mol file: 198904-87-9.mol

Synonyms:Des-N-(methoxycarbonyl)-L-tert-leucine Atazanavir Trihydrochloride;198904-87-9;(2S,3S)-3-amino-1-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-ol;SCHEMBL2177873;AKOS025149467;AC-28967;(2S,3S)-1-[1-[4-(2-Pyridyl)benzyl]hydrazino]-3-amino-4-phenylbutane-2-ol;(2s,3s)-3-amino-4-phenyl-1-(1-(4-(pyridin-2-yl)benzyl)hydrazinyl)butan-2-ol

Chemical Property of Des-N-(methoxycarbonyl)-L-tert-leucine Atazanavir Trihydrochloride

Chemical Property:

• PSA: 88.40000
• LogP: 3.75580
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 362.21066147
• Heavy Atom Count: 27
• Complexity: 407

Purity/Quality:

99% ^*data from raw suppliers

(2S,3S)-3-Amino-4-phenyl-1-(1-(4-(pyridin-2-yl)benzyl)hydrazinyl)butan-2-oltrihydrochloride 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)N)O)N
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H]([C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)N)O)N

Technology Process of Des-N-(methoxycarbonyl)-L-tert-leucine Atazanavir Trihydrochloride

There total 11 articles about Des-N-(methoxycarbonyl)-L-tert-leucine Atazanavir Trihydrochloride 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: 100.0%

1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane (198904-86-8) → 1-[4-(pyridin-2-yl)-phenyl]-4(S)-hydroxy-5(S)-2,5-diamino-6-phenyl-2-azahexane hydrochloride (1313358-78-9,198904-87-9)

Guidance literature:

With hydrogenchloride; water; In tetrahydrofuran; at 60 ℃; for 3h;

Reference yield: 100.0%

1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane (198904-86-8) → 1-[4-(pyridin-2-yl)phenyl]-4(S)-hydroxy-5(S)-2,5-diamino-6-phenyl-2-azahexane trihydrochloride (198904-87-9)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; at 50 ℃; for 4h;

DOI:10.1021/jm970873c

Reference yield:

1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane (198904-86-8) → (2S,3S)-3-amino-4-phenyl-1-(1-(4-(pyridin-2-yl)benzyl)hydrazinyl)butan-2-ol hydrochloride (198904-87-9)

Guidance literature:

With hydrogenchloride; water; In tetrahydrofuran; at 45 - 55 ℃; for 3h;

upstream raw materials:

1-[4-(pyridine-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane

2-bromo-pyridine

4-(2'-pyridyl)benzaldehyde

1,1-dimethoxy-1-(4-bromophenyl)methane

Downstream raw materials:

atazanavir sulphate

atazanavir

Refernces

• 1、 -. "TABLETED COMPOSITIONS CONTAINING ATAZANAVIR". Paragraph 0077; 0078; 0079; 0080. . Retrieved 2018/06/01.
• 2、 -. "NOVEL AZA-PEPTIDES CONTAINING 2,2-DISUBSTITUTED CYCLOBUTYL AND/OR SUBSTITUTED ALKOXY BENZYL DERIVATIVES AS ANTIVIRALS". Page/Page column 34. . Retrieved 2011/07/30.