V8NT8N7Mkr

Base Information

• Chemical Name: V8NT8N7Mkr
• CAS No.: 205388-30-3
• Molecular Formula: C₂₇H₃₃NO₃S
• Molecular Weight: 451.63
• UNII: V8NT8N7MKR
• Pharos Ligand ID: 49WT7RVXG3HK
• ChEMBL ID: CHEMBL118884
• Mol file: 205388-30-3.mol

Synonyms:V8NT8N7MKR;CHEMBL118884;GPI1234;GPI-1234;S-(3,3-Diphenylpropyl) (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-pyrrolidinecarbothioate;1-((2S)-2-(((3,3-Diphenylpropyl)sulfanyl)carbonyl)pyrrolidin-1-yl)-3,3-dimethylpentane-1,2-dione;2-Pyrrolidinecarbothioic acid, 1-(3,3-dimethyl-1,2-dioxopentyl)-, S-(3,3-diphenylpropyl) ester, (2S)-;2-Pyrrolidinecarbothioic acid, 1-(3,3-dimethyl-1,2-dioxopentyl)-, S-(3,3-diphenylpropyl) ester, (S)-;205388-30-3;UNII-V8NT8N7MKR;SCHEMBL7761797;BDBM50116633;LS-137330;1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carbothioic acid S-(3,3-diphenyl-propyl) ester

Chemical Property of V8NT8N7Mkr

Chemical Property:

• XLogP3: 6.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 451.21811509
• Heavy Atom Count: 32
• Complexity: 631

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)SCCC(C2=CC=CC=C2)C3=CC=CC=C3
• Isomeric SMILES: CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCC(C2=CC=CC=C2)C3=CC=CC=C3

Technology Process of V8NT8N7Mkr

There total 9 articles about V8NT8N7Mkr 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: 75.0%

(2S)-1-(1,2-dioxo-3 3-dimethylpentyl)-2-pyrrolidinecarboxylic acid (186268-78-0) + 3,3-diphenylpropane-1-thiol (454484-95-8) → 3,3-diphenyl-1-propyl (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-pyrrolidinecarbothioate (205388-30-3)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20 ℃; for 24h;

DOI:10.1021/jm010556c

Reference yield:

benzophenone (119-61-9) → 3,3-diphenyl-1-propyl (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-pyrrolidinecarbothioate (205388-30-3)

Guidance literature:

Multi-step reaction with 7 steps

1: tetrahydrofuran / Heating

2: H₂ / 10 percent Pd/C / tetrahydrofuran / 2068.59 Torr

3: LiAlH₄ / tetrahydrofuran / 3 h / Heating

4: 88 percent / CBr₄; Ph₃P / CH₂Cl₂ / 24 h / 0 °C

5: ethanol / 24 h / Heating

6: NaOH / ethanol / 2 h / Heating

7: 75 percent / DCC; DMAP / CH₂Cl₂ / 24 h / 20 °C

With dmap; sodium hydroxide; lithium aluminium tetrahydride; carbon tetrabromide; hydrogen; dicyclohexyl-carbodiimide; triphenylphosphine; palladium on activated charcoal; In tetrahydrofuran; ethanol; dichloromethane;

DOI:10.1021/jm010556c

Reference yield:

methyl 3,3-diphenylacrylate (3461-34-5) → 3,3-diphenyl-1-propyl (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-pyrrolidinecarbothioate (205388-30-3)

Guidance literature:

Multi-step reaction with 6 steps

1: H₂ / 10 percent Pd/C / tetrahydrofuran / 2068.59 Torr

2: LiAlH₄ / tetrahydrofuran / 3 h / Heating

3: 88 percent / CBr₄; Ph₃P / CH₂Cl₂ / 24 h / 0 °C

4: ethanol / 24 h / Heating

5: NaOH / ethanol / 2 h / Heating

6: 75 percent / DCC; DMAP / CH₂Cl₂ / 24 h / 20 °C

With dmap; sodium hydroxide; lithium aluminium tetrahydride; carbon tetrabromide; hydrogen; dicyclohexyl-carbodiimide; triphenylphosphine; palladium on activated charcoal; In tetrahydrofuran; ethanol; dichloromethane;

DOI:10.1021/jm010556c

upstream raw materials:

(2S)-1-(1,2-dioxo-3 3-dimethylpentyl)-2-pyrrolidinecarboxylic acid

3,3-diphenylpropane-1-thiol

benzophenone

3,3-diphenylpropan-1-ol

Refernces