p53 and MDM2 proteins-interaction-inhibitor chiral

Base Information

• Chemical Name: p53 and MDM2 proteins-interaction-inhibitor chiral
• CAS No.: 939981-37-0
• Molecular Formula: C₄₀H₄₉Cl₂N₅O₄
• Molecular Weight: 734.766
• ChEMBL ID: CHEMBL2386350
• DSSTox Substance ID: DTXSID40590834
• Wikidata: Q72444693
• Mol file: 939981-37-0.mol

Synonyms:939981-37-0;p53 and MDM2 proteins-interaction-inhibitor chiral;p53 and MDM2 proteins-interaction-inhibitor (chiral);2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone;CHEMBL2386350;2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;p53 and MDM2 proteins-interaction-inhibitor (racemic);SCHEMBL3541481;DTXSID40590834;BDBM50434283;NCGC00378588;AKOS027383073;CS-0332;NCGC00378588-02;HY-70027;MS-31277;PD100819;F83682;2-(4-((4R,5S)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimehyl-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-1-yl)-1-morpholinoethanone;2-(4-((4S,5R)-2-(4-(TERT-BUTYL)-2-ETHOXYPHENYL)-4,5-BIS(4-CHLOROPHENYL)-4,5-DIMETHYL-4,5-DIHYDRO-1H-IMIDAZOLE-1-CARBONYL)PIPERAZIN-1-YL)-1-MORPHOLINOETHAN-1-ONE;2-{4-[(4S,5R)-2-(4-tert-Butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethan-1-one

Chemical Property of p53 and MDM2 proteins-interaction-inhibitor chiral

Chemical Property:

• Boiling Point: 788.563 °C at 760 mmHg
• Flash Point: 430.708 °C
• PSA: 77.92000
• Density: 1.248 g/cm³
• LogP: 6.36620
• XLogP3: 6.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 733.3161604
• Heavy Atom Count: 51
• Complexity: 1230

Purity/Quality:

97% ^*data from raw suppliers

p53andMDM2proteins-interaction-inhibitorchiral 98+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl
• Isomeric SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl

Technology Process of p53 and MDM2 proteins-interaction-inhibitor chiral

There total 5 articles about p53 and MDM2 proteins-interaction-inhibitor chiral 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:

1-morpholino-2-(piperazin-1-yl)ethanone (39890-46-5) + rac-(4S*,5R*)-4,5-bis(4-chlorophenyl)-2-(4-(tert-butyl)-2-ethoxy-phenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole-1-carbonyl chloride → (4S,5R)-4-[[4-[[4,5-bis(4-chlorophenyl)-2-[4-(tert-butyl)-2-ethoxy-phenyl]-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]acetyl]-morpholine (939981-37-0,939983-14-9)

Guidance literature:

With triethylamine; In dichloromethane; at 0 ℃; for 20h;

Reference yield:

(4S,5R)-4-[[4-[[4,5-bis(4-chlorophenyl)-2-[4-(tert-butyl)-2-ethoxy-phenyl]-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]acetyl]-morpholine (939981-37-0,939983-14-9) → (4S,5R)-4-[[4-[[4,5-bis(4-chlorophenyl)-2-[4-(tert-butyl)-2-ethoxy-phenyl]-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]acetyl]-morpholine (939981-37-0,939983-14-9)

Guidance literature:

Resolution of racemate;

Reference yield:

meso-2,3-bis-(4-chlorophenyl)-2,3-butanediamine (939983-16-1) → (4S,5R)-4-[[4-[[4,5-bis(4-chlorophenyl)-2-[4-(tert-butyl)-2-ethoxy-phenyl]-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]acetyl]-morpholine (939981-37-0,939983-14-9)

Guidance literature:

Multi-step reaction with 3 steps

1: trimethylaluminum / toluene / 2.5 h / 20 °C / Reflux

2: triethylamine / toluene; dichloromethane / 0 °C

3: triethylamine / dichloromethane / 7 h / 0 °C

With trimethylaluminum; triethylamine; In dichloromethane; toluene;

DOI:10.1021/ml4000657

upstream raw materials:

(4S,5R)-4-[[4-[[4,5-bis(4-chlorophenyl)-2-[4-(tert-butyl)-2-ethoxy-phenyl]-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]acetyl]-morpholine

1-morpholino-2-(piperazin-1-yl)ethanone

meso-2,3-bis-(4-chlorophenyl)-2,3-butanediamine

(4S*,5R*)-4,5-bis(4-chlorophenyl)-2-(4-(tert-butyl)-2-ethoxy-phenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole

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