methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate hydrochloride

Base Information

• Chemical Name: methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate hydrochloride
• CAS No.: 1608150-84-0
• Molecular Formula: C₄₄H₆₄N₆O₇*ClH
• Molecular Weight: 825.489

Synonyms:methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate hydrochloride

Chemical Property of methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate hydrochloride

Chemical Property:

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Technology Process of methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate hydrochloride

There total 15 articles about methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate hydrochloride 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: 100.0%

methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((R)-2-((tert-butoxycarbonyl)(methyl)amino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate (1608150-83-9) → methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate hydrochloride (1608150-84-0)

Guidance literature:

With hydrogenchloride; In methanol; water; at 20 ℃; for 4h; Inert atmosphere;

DOI:10.1039/c4ob00207e

Reference yield:

C19H24N2O4 (1099616-09-7) → methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate hydrochloride (1608150-84-0)

Guidance literature:

Multi-step reaction with 11 steps

1.1: ammonium formate; 10 wt% Pd(OH)2 on carbon; acetic acid / tetrahydrofuran; water / 24 h / 20 - 70 °C

2.1: triethylamine / dichloromethane / 20 h / 20 °C / Inert atmosphere

3.1: triethylamine / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere

4.1: N,N-dimethyl-formamide / 2 h / 80 °C / Microwave irradiation

5.1: acetyl chloride; methanol / 0.08 h / 20 °C / Inert atmosphere

6.1: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 0.17 h / Inert atmosphere

6.2: 22 h / 20 °C / Inert atmosphere

7.1: hydrogen; citric acid / water; ethanol / 29 h / 60 °C / 45004.5 Torr / Flow reactor

8.1: triethylamine / dichloromethane / 5 h / 20 °C / Inert atmosphere

9.1: lithium hydroxide; water / tetrahydrofuran / 5.5 h / 0 - 20 °C

10.1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; 1-hydroxy-7-aza-benzotriazole / N,N-dimethyl-formamide / 0.17 h / 20 °C / Inert atmosphere

10.2: 43 h / 20 °C / Inert atmosphere

11.1: hydrogenchloride / methanol; water / 4 h / 20 °C / Inert atmosphere

With hydrogenchloride; methanol; 1-hydroxy-7-aza-benzotriazole; 10 wt% Pd(OH)2 on carbon; water; hydrogen; ammonium formate; benzotriazol-1-ol; acetic acid; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; N-ethyl-N,N-diisopropylamine; acetyl chloride; citric acid; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; lithium hydroxide; In tetrahydrofuran; methanol; ethanol; dichloromethane; water; N,N-dimethyl-formamide;

DOI:10.1039/c4ob00207e

Reference yield:

(3S,6S,7R,9aS)-methyl 6-amino-7-(cyanomethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxylate → methyl 11-((S)-2-((3S,6S,7R,9aS)-7-(2-benzamidoethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamido)-2-phenylacetamido)undecanoate hydrochloride (1608150-84-0)

Guidance literature:

Multi-step reaction with 6 steps

1.1: N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 0.17 h / Inert atmosphere

1.2: 22 h / 20 °C / Inert atmosphere

2.1: hydrogen; citric acid / water; ethanol / 29 h / 60 °C / 45004.5 Torr / Flow reactor

3.1: triethylamine / dichloromethane / 5 h / 20 °C / Inert atmosphere

4.1: lithium hydroxide; water / tetrahydrofuran / 5.5 h / 0 - 20 °C

5.1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; 1-hydroxy-7-aza-benzotriazole / N,N-dimethyl-formamide / 0.17 h / 20 °C / Inert atmosphere

5.2: 43 h / 20 °C / Inert atmosphere

6.1: hydrogenchloride / methanol; water / 4 h / 20 °C / Inert atmosphere

With hydrogenchloride; 1-hydroxy-7-aza-benzotriazole; water; hydrogen; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; N-ethyl-N,N-diisopropylamine; citric acid; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; lithium hydroxide; In tetrahydrofuran; methanol; ethanol; dichloromethane; water; N,N-dimethyl-formamide;

DOI:10.1039/c4ob00207e

upstream raw materials:

C₁₂H₂₀N₂O₄

C₁₉H₂₄N₂O₄

(3S,6S,7R,9aS)-methyl 6-((tert-butoxycarbonyl)amino)-7-(cyanomethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxylate

(3S,6S,7R,9aS)-methyl 6-((R)-2-((tert-butoxycarbonyl)(methyl)amino)butanamido)-7-(cyanomethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxylate

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