N-(2-((1-(Cyclohexylmethyl)-2-(3-ethyl-2-oxo-5-oxazolidinyl)-2-hydroxyethyl)amino)-2-oxo-1-(2-thienylmethyl)ethyl)-gamma-oxo-alpha-(phenylmethyl)-4-morpholinebutanamide

Base Information

• Chemical Name: N-(2-((1-(Cyclohexylmethyl)-2-(3-ethyl-2-oxo-5-oxazolidinyl)-2-hydroxyethyl)amino)-2-oxo-1-(2-thienylmethyl)ethyl)-gamma-oxo-alpha-(phenylmethyl)-4-morpholinebutanamide
• CAS No.: 122225-00-7
• Deprecated CAS: 131067-28-2
• Molecular Formula: C₃₆H₅₀N₄O₇S
• Molecular Weight: 682.882
• DSSTox Substance ID: DTXSID80153548
• Nikkaji Number: J527.942I
• Wikidata: Q83020488
• Pharos Ligand ID: VZYJRTD4ZQLQ
• ChEMBL ID: CHEMBL341975
• Mol file: 122225-00-7.mol

Synonyms:4BALMORPH;N-(2-((1-(cyclohexylmethyl)-2-(3-ethyl-2-oxo-5-oxazolidinyl)-2-hydroxyethyl)amino)-2-oxo-1-(2-thienylmethyl)ethyl)-gamma-oxo-alpha-(phenylmethyl)-4-morpholinebutanamide

Chemical Property of N-(2-((1-(Cyclohexylmethyl)-2-(3-ethyl-2-oxo-5-oxazolidinyl)-2-hydroxyethyl)amino)-2-oxo-1-(2-thienylmethyl)ethyl)-gamma-oxo-alpha-(phenylmethyl)-4-morpholinebutanamide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 991.3°Cat760mmHg
• Flash Point: 553.3°C
• PSA: 172.73000
• Density: 1.238g/cm³
• LogP: 5.09640
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 15
• Exact Mass: 682.34002112
• Heavy Atom Count: 48
• Complexity: 1060

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1CC(OC1=O)C(C(CC2CCCCC2)NC(=O)C(CC3=CC=CS3)NC(=O)C(CC4=CC=CC=C4)CC(=O)N5CCOCC5)O
• Isomeric SMILES: CCN1C[C@H](OC1=O)[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CC=CS3)NC(=O)[C@H](CC4=CC=CC=C4)CC(=O)N5CCOCC5)O

Technology Process of N-(2-((1-(Cyclohexylmethyl)-2-(3-ethyl-2-oxo-5-oxazolidinyl)-2-hydroxyethyl)amino)-2-oxo-1-(2-thienylmethyl)ethyl)-gamma-oxo-alpha-(phenylmethyl)-4-morpholinebutanamide

There total 6 articles about N-(2-((1-(Cyclohexylmethyl)-2-(3-ethyl-2-oxo-5-oxazolidinyl)-2-hydroxyethyl)amino)-2-oxo-1-(2-thienylmethyl)ethyl)-gamma-oxo-alpha-(phenylmethyl)-4-morpholinebutanamide 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:

Nα-(tert-butoxycarbony1)- Nτ-methyl-L-histidine (61070-20-0) → (R)-2-Benzyl-N-{(S)-1-[(1S,2R)-1-cyclohexylmethyl-2-((S)-3-ethyl-2-oxo-oxazolidin-5-yl)-2-hydroxy-ethylcarbamoyl]-2-thiophen-2-yl-ethyl}-4-morpholin-4-yl-4-oxo-butyramide (122225-00-7)

Guidance literature:

Multi-step reaction with 4 steps

1: 86 percent / 1-hydroxybenzotriazole, N-methylmorpholine, 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride (EDC) / dimethylformamide / 1.) -23 deg C, 2 h, 2.) RT, 15 h

2: 4 M HCl / dioxane / 1 h / Ambient temperature

3: 4 M HCl / dioxane / 1 h / Ambient temperature

4: 1-hydroxybenzotriazole, N-methylmorpholine, 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride (EDC) / dimethylformamide / 1.) -23 deg C, 2 h, 2.) RT, overnight

With 4-methyl-morpholine; hydrogenchloride; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In 1,4-dioxane; N,N-dimethyl-formamide;

DOI:10.1021/jm00056a005

Reference yield:

(1'R,2'S,5S)-5-(2'-amino-3'-cyclohexyl-1'-hydroxypropyl)-3-ethyloxazolidin-2-one (122225-24-5) → (R)-2-Benzyl-N-{(S)-1-[(1S,2R)-1-cyclohexylmethyl-2-((S)-3-ethyl-2-oxo-oxazolidin-5-yl)-2-hydroxy-ethylcarbamoyl]-2-thiophen-2-yl-ethyl}-4-morpholin-4-yl-4-oxo-butyramide (122225-00-7)

Guidance literature:

Multi-step reaction with 4 steps

1: 86 percent / 1-hydroxybenzotriazole, N-methylmorpholine, 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride (EDC) / dimethylformamide / 1.) -23 deg C, 2 h, 2.) RT, 15 h

2: 4 M HCl / dioxane / 1 h / Ambient temperature

3: 4 M HCl / dioxane / 1 h / Ambient temperature

4: 1-hydroxybenzotriazole, N-methylmorpholine, 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride (EDC) / dimethylformamide / 1.) -23 deg C, 2 h, 2.) RT, overnight

With 4-methyl-morpholine; hydrogenchloride; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In 1,4-dioxane; N,N-dimethyl-formamide;

DOI:10.1021/jm00056a005

Reference yield:

(1'R,2'S,5S)-5-<2'-<(tert-butyloxycarbonyl)amino>-3'-cyclohexyl-1'-(methoxymethoxy)propyl>-3-ethyloxazolidin-2-one → (R)-2-Benzyl-N-{(S)-1-[(1S,2R)-1-cyclohexylmethyl-2-((S)-3-ethyl-2-oxo-oxazolidin-5-yl)-2-hydroxy-ethylcarbamoyl]-2-thiophen-2-yl-ethyl}-4-morpholin-4-yl-4-oxo-butyramide (122225-00-7)

Guidance literature:

Multi-step reaction with 5 steps

1: 95 percent / 4.5 M ethanolic HCl / 1 h / Ambient temperature

2: 86 percent / 1-hydroxybenzotriazole, N-methylmorpholine, 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride (EDC) / dimethylformamide / 1.) -23 deg C, 2 h, 2.) RT, 15 h

3: 4 M HCl / dioxane / 1 h / Ambient temperature

4: 4 M HCl / dioxane / 1 h / Ambient temperature

5: 1-hydroxybenzotriazole, N-methylmorpholine, 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride (EDC) / dimethylformamide / 1.) -23 deg C, 2 h, 2.) RT, overnight

With 4-methyl-morpholine; hydrogenchloride; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In 1,4-dioxane; N,N-dimethyl-formamide;

DOI:10.1021/jm00056a005

upstream raw materials:

2(R)-2-<(4-morpholinylcarbonyl)methyl>-3-phenylpropionic acid

N^α-(tert-butoxycarbony1)- N^τ-methyl-L-histidine

(1'R,2'S,5S)-5-(2'-amino-3'-cyclohexyl-1'-hydroxypropyl)-3-ethyloxazolidin-2-one

N-(tert-butyloxycarbonyl)-τ-methyl-L-histidine amide of (1'R,2'S,5S)-5-(2'-amino-3'-cyclohexyl-1'-hydroxypropyl)-3-ethyloxazolidin-2-one

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