Ritonavir metabolite M1

Base Information

• Chemical Name: Ritonavir metabolite M1
• CAS No.: 176655-55-3
• Molecular Formula: C32H45N5O3S
• Molecular Weight: 579.7964
• UNII: 34F916N28Z
• ChEMBL ID: CHEMBL3544848
• DSSTox Substance ID: DTXSID00466763
• Nikkaji Number: J1.837.568K
• Wikidata: Q27256367
• Mol file: 176655-55-3.mol

Synonyms:176655-55-3;Ritonavir Metabolite;Ritonavir metabolite M1;Desthiazolylmethyloxycarbonyl Ritonavir;UNII-34F916N28Z;Ritonavir metabolite Desthiazolylmethyloxycarbonyl Ritonavir;A-98498;(2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide;34F916N28Z;(2S)-N-((1S,3S,4S)-4-Amino-1-benzyl-3-hydroxy-5-phenyl-pentyl)-2-(((2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl)amino)-3-methyl-butanamide;Butanamide, N-((1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)-3-methyl-2-(((methyl((2-(1-methylethyl)-4-thiazolyl)methyl)amino)carbonyl)amino)-, (2S)-;Butanamide, N-(4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)-3-methyl-2-(((methyl((2-(1-methylethyl)-4-thiazolyl)methyl)amino)carbonyl)amino)-, (1S-(1R*(R*),3R*,4R*))-;N-[(2s,4s,5s)-5-Amino-4-Hydroxy-1,6-Diphenylhexan-2-Yl]-N~2~-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-L-Valinamide;RitonavirMetabolite;Butanamide, N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-3-methyl-2-[[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]amino]-, (2S)-;CHEMBL3544848;SCHEMBL13749205;DTXSID00466763;HY-G0009;AKOS030241613;CS-4111;MS-30408;F85155;A924831;Q27256367;D0R

Chemical Property of Ritonavir metabolite M1

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 73-74°C
• Boiling Point: 822.431°C at 760 mmHg
• Flash Point: 451.19°C
• PSA: 155.80000
• Density: 1.167g/cm³
• LogP: 6.22600
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Dichloromethane (Slightly), DMSO (Slightly), Ethyl Acetat
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 579.32431149
• Heavy Atom Count: 41
• Complexity: 787

Purity/Quality:

97% ^*data from raw suppliers

Desthiazolylmethyloxycarbonyl Ritonavir ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)N)O
• Isomeric SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)N)O
• Uses: An analogue of the selective HIV protease inhibitor Ritonavir A labelled metabolite of the selective HIV protease inhibitor Ritonavir (R535000). A labelled metabolite of the selective HIV protease inhibitor Ritonavir (R535000). It is a COVID19-related research product.

Technology Process of Ritonavir metabolite M1

There total 7 articles about Ritonavir metabolite M1 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: 96.0%

C37H53N5O5S → N-ritonavir (176655-55-3)

Guidance literature:

With hydrogenchloride; In water; ethyl acetate; at 10 - 20 ℃; for 4h;

Reference yield:

ritonavir (155213-67-5) → N-ritonavir (176655-55-3) + C30H39N5O5S (176655-57-5) + hydroxy ritonavir (176655-56-4) + C36H46N6O5S2

Guidance literature:

With human CYP₃A₄; NADPH; NADPH-cytochrome P₄₅₀ reductase; In aq. phosphate buffer; at 37 ℃; for 0.333333h; pH=7.7; Enzymatic reaction;

DOI:10.1124/dmd.113.053108

Reference yield:

ritonavir (155213-67-5) → N-ritonavir (176655-55-3) + hydroxy ritonavir (176655-56-4)

Guidance literature:

With human CYP₂B₆; NADPH; NADPH-cytochrome P₄₅₀ reductase; In aq. phosphate buffer; at 37 ℃; for 0.333333h; pH=7.7; Enzymatic reaction;

DOI:10.1124/dmd.113.053108

upstream raw materials:

ritonavir

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

((1S,2S,4S)-4-amino-1-benzyl-2-hydroxy-5-phenyl-pentyl)-carbamic acid tert-butyl ester

Downstream raw materials:

ritonavir

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