S-{1-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tetraoxotetradecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl]-7-chloro-6-oxoheptan-3-yl} O-ethyl carbonodithioate

Base Information

• Chemical Name: S-{1-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tetraoxotetradecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl]-7-chloro-6-oxoheptan-3-yl} O-ethyl carbonodithioate
• CAS No.: 1247052-85-2
• Molecular Formula: C₃₀H₄₁ClN₄O₆S₂
• Molecular Weight: 653.264
• Mol file: 1247052-85-2.mol

Synonyms:S-{1-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tetraoxotetradecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl]-7-chloro-6-oxoheptan-3-yl} O-ethyl carbonodithioate

Chemical Property of S-{1-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tetraoxotetradecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl]-7-chloro-6-oxoheptan-3-yl} O-ethyl carbonodithioate

Chemical Property:

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

Technology Process of S-{1-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tetraoxotetradecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl]-7-chloro-6-oxoheptan-3-yl} O-ethyl carbonodithioate

There total 6 articles about S-{1-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tetraoxotetradecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl]-7-chloro-6-oxoheptan-3-yl} O-ethyl carbonodithioate 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: 65.0%

(-)-(3S,9S,14aR)-9-benzyl-3-(but-3-enyl)-6,6-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone (1247052-65-8) + dithiocarbonic acid (3-chloro-2-oxo-propyl) ester ethyl ester (791096-00-9) → S-{1-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tetraoxotetradecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl]-7-chloro-6-oxoheptan-3-yl} O-ethyl carbonodithioate (1247052-85-2)

Guidance literature:

With dilauryl peroxide; In 1,2-dichloro-ethane; Reflux; Inert atmosphere;

Reference yield:

C33H50N4O7 (1247052-63-6) → S-{1-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tetraoxotetradecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl]-7-chloro-6-oxoheptan-3-yl} O-ethyl carbonodithioate (1247052-85-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 3 h / 0 °C

2: triethylamine; N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 20 °C

3: dilauryl peroxide / 1,2-dichloro-ethane / Reflux; Inert atmosphere

With dilauryl peroxide; triethylamine; N-ethyl-N,N-diisopropylamine; HATU; In 1,2-dichloro-ethane; N,N-dimethyl-formamide;

Reference yield:

(S)-2-tert-butoxycarbonylamino-hex-5-enoic acid methyl ester (92136-57-7) → S-{1-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tetraoxotetradecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl]-7-chloro-6-oxoheptan-3-yl} O-ethyl carbonodithioate (1247052-85-2)

Guidance literature:

Multi-step reaction with 5 steps

1.1: water; lithium hydroxide / tetrahydrofuran / 1 h / 20 °C

1.2: pH 3

2.1: triethylamine; dicyclohexyl-carbodiimide; benzotriazol-1-ol / N,N-dimethyl-formamide / 18 h / 20 °C / Inert atmosphere

3.1: 3 h / 0 °C

4.1: triethylamine; N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 20 °C

5.1: dilauryl peroxide / 1,2-dichloro-ethane / Reflux; Inert atmosphere

With dilauryl peroxide; water; benzotriazol-1-ol; triethylamine; N-ethyl-N,N-diisopropylamine; dicyclohexyl-carbodiimide; HATU; lithium hydroxide; In tetrahydrofuran; 1,2-dichloro-ethane; N,N-dimethyl-formamide;

upstream raw materials:

(S)-2-N-(tert-butoxycarbonyl)-2-amino-5-hexenoic acid

(S)-2-tert-butoxycarbonylamino-hex-5-enoic acid methyl ester

C₃₃H₅₀N₄O₇

(-)-(3S,9S,14aR)-9-benzyl-3-(but-3-enyl)-6,6-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone

Downstream raw materials:

(-)-(3S,9S,14aR)-9-benzyl-3-(7-chloro-6-oxoheptyl)-6,6-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone

(3S,9S,14aR)-9-benzyl-3-(7-bromo-6-oxoheptyl)-6,6-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone