tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate

Base Information

• Chemical Name: tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate
• CAS No.: 1613043-97-2
• Molecular Formula: C₅₄H₇₄N₈O₁₀
• Molecular Weight: 995.229

Synonyms:tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate

Chemical Property of tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate

Chemical Property:

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Technology Process of tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate

There total 11 articles about tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate 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: 97.0%

tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundec-9-en-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate → tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate (1613043-97-2)

Guidance literature:

With palladium on carbon; hydrogen; In methanol; ethyl acetate; at 20 ℃; for 20h;

DOI:10.1002/ejoc.201301773

Reference yield:

methyl 2-((S)-2-(N-allyl-4-nitrophenylsulfonamido)propanamido)-3-(6,7-dihydro-1H-indol-3-yl)propanoate → tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate (1613043-97-2)

Guidance literature:

Multi-step reaction with 8 steps

1: lithium hydroxide / tetrahydrofuran / 4 h

2: bis-(2-oxo-3-oxazolidinyl)phosphoryl chloride; N-ethyl-N,N-diisopropylamine / acetonitrile / -10 - 20 °C

3: Hoveyda-Grubbs catalyst second generation / dichloromethane / 66 h / Inert atmosphere; Reflux

4: 1,8-diazabicyclo[5.4.0]undec-7-ene; 2-hydroxyethanethiol / N,N-dimethyl-formamide / 1 h / 20 °C

5: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 24 h / 20 °C

6: piperidine / dichloromethane / 4 h / 20 °C

7: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 h

8: palladium on carbon; hydrogen / methanol; ethyl acetate / 20 h / 20 °C

With piperidine; Hoveyda-Grubbs catalyst second generation; palladium on carbon; hydrogen; bis-(2-oxo-3-oxazolidinyl)phosphoryl chloride; 1,8-diazabicyclo[5.4.0]undec-7-ene; N-ethyl-N,N-diisopropylamine; 2-hydroxyethanethiol; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; lithium hydroxide; In tetrahydrofuran; methanol; dichloromethane; ethyl acetate; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1002/ejoc.201301773

Reference yield:

2-((3S,6S,E)-3-((1H-indol-3-yl)methyl)-7-((S)-2-amino-3-tert-butoxypropanoyl)-6-methyl-2,5-dioxo-1,4,7-triazacycloundec-9-en-1-yl)acetamide → tert-butyl (S)-1-((S)-1-((S)-1-((2S,5S,E)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-tert-butoxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(4-tert-butoxyphenyl)-1-oxopropan-2-ylcarbamate (1613043-97-2)

Guidance literature:

Multi-step reaction with 2 steps

1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 h

2: palladium on carbon; hydrogen / methanol; ethyl acetate / 20 h / 20 °C

With palladium on carbon; hydrogen; N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In methanol; ethyl acetate; N,N-dimethyl-formamide;

DOI:10.1002/ejoc.201301773

upstream raw materials:

(S)-2-[allyl(4-nitrobenzenesulfonyl)amino]propionic acid

Fmoc-Ser(tBu)-OH

Downstream raw materials:

(S)-N-((S)-1-((2S,5S)-5-((1H-indol-3-yl)methyl)-7-(2-amino-2-oxoethyl)-2-methyl-3,6-dioxo-1,4,7-triazacycloundecan-1-yl)-3-hydroxy-1-oxopropan-2-yl)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-phenylpropanamide

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