5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]pentanamide

Base Information

• Chemical Name: 5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]pentanamide
• CAS No.: 691410-93-2
• Molecular Formula: C₁₉H₃₄N₂O₂S₄
• Molecular Weight: 450.755
• DSSTox Substance ID: DTXSID90439845
• Mol file: 691410-93-2.mol

Synonyms:691410-93-2;5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]pentanamide;SCHEMBL13834757;DTXSID90439845;QGUXZRFEKWOQQL-UHFFFAOYSA-N;AKOS040754740

Chemical Property of 5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]pentanamide

Chemical Property:

• PSA: 159.40000
• LogP: 5.81890
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 450.15031303
• Heavy Atom Count: 27
• Complexity: 402

Purity/Quality:

99% ^*data from raw suppliers

AN-7 ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CSSC1CCCCC(=O)NCCCNC(=O)CCCCC2CCSS2

Technology Process of 5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]pentanamide

There total 2 articles about 5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]pentanamide 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%

Trimethylenediamine (109-76-2,54018-94-9) + thioctic acid-N-hydroxysuccinimide ester (40846-94-4) → 5-([1,2]dithiolan-3-yl)pentanoic acid N-{3-[5-([1,2]dithiolan-3-yl)pentanoylamino]propyl}amide (691410-93-2)

Guidance literature:

With sodium hydrogencarbonate; In 1,4-dioxane; water; at 20 ℃; for 48h;

DOI:10.1016/j.bmc.2003.11.025

Reference yield:

Thioctic acid (1077-28-7,62-46-4) → 5-([1,2]dithiolan-3-yl)pentanoic acid N-{3-[5-([1,2]dithiolan-3-yl)pentanoylamino]propyl}amide (691410-93-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 57 percent / N,N-dicyclohexylcarbodiimide / dioxane / 48 h / 20 °C

2: 75 percent / NaHCO₃ / H₂O; dioxane / 48 h / 20 °C

With sodium hydrogencarbonate; dicyclohexyl-carbodiimide; In 1,4-dioxane; water;

DOI:10.1016/j.bmc.2003.11.025

upstream raw materials:

Trimethylenediamine

thioctic acid-N-hydroxysuccinimide ester

Thioctic acid

Refernces