5-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide

Base Information

Chemical Name:5-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CAS No.:114469-22-6
Molecular Formula:C39H63 N5 O6 S
Molecular Weight:730.025
Hs Code.:
DSSTox Substance ID:DTXSID90921391
Mol file:114469-22-6.mol

5-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide

Synonyms:CGP 38 560;114469-22-6;1H-Imidazole-4-propanamide, N-(4-(butylamino)carbonyl)-1-(cyclohexylmethyl)-2-hydroxy-5-methylhexyl)-alpha-((2-(((1,1-dimethylethyl)sulfonyl)methyl)-1-oxo-3-phenylpropyl)amino)-, (1S-(1R*(1R*(R*(R*)),2R*,4R*))-;SCHEMBL9716911;C39H63N5O6S;DTXSID90921391;C39-H63-N5-O6-S;5-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;N-Butyl-6-cyclohexyl-4-hydroxy-5-{[1-hydroxy-2-({1-hydroxy-2-[(2-methylpropane-2-sulfonyl)methyl]-3-phenylpropylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}-2-(propan-2-yl)hexanimidic acid

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Chemical Property of 5-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide

Chemical Property:

Vapor Pressure:0mmHg at 25°C
Boiling Point:1019.7°Cat760mmHg
Flash Point:570.5°C
PSA：189.20000
Density:1.142g/cm³
LogP:8.50560
XLogP3:6.1
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:21
Exact Mass:729.44990592
Heavy Atom Count:51
Complexity:1170

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)CS(=O)(=O)C(C)(C)C)O)C(C)C

Technology Process of 5-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide

There total 14 articles about 5-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide 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: 88.0%

: 105852-62-8
(2S,4S,5S)-5-[(S)-2-Amino-3-(1H-imidazol-4-yl)-propionylamino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid butylamide

: 114530-04-0
(S)-α-[[(1,1-dimethylethyl)-sulfonyl]methyl]benzenepropanoic acid

: 114469-22-6
(2S,4S,5S)-5-[(S)-2-[(S)-2-Benzyl-3-(2-methyl-propane-2-sulfonyl)-propionylamino]-3-(1H-imidazol-4-yl)-propionylamino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid butylamide

Guidance literature:: With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; 1.) 0 deg C, 2 h, 2.) room temperature, 18 h;
DOI:10.1021/jm00117a027

Reference yield:

: 556-24-1
methyl 3-methylbutanoate

: 114469-22-6
(2S,4S,5S)-5-[(S)-2-[(S)-2-Benzyl-3-(2-methyl-propane-2-sulfonyl)-propionylamino]-3-(1H-imidazol-4-yl)-propionylamino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid butylamide

Guidance literature:: Multi-step reaction with 7 steps

1: 78 percent / diisopropylamine, n-butyllitium / tetrahydrofuran; hexamethylphosphoric acid triamide / 2.5 h / Ambient temperature

2: 42 percent / potassium tert-butoxide, H₂O / diethyl ether / 18 h / Ambient temperature

3: 1.) hydroxybenzotriazole, dicyclohexylcarbodiimide / 1.) DMF, 0 deg C, 3 d, 2.) 0 deg C, 2 h; room temperature, 24 h

4: 99 percent / hydrogen / 10percent Pd-C / methanol; H₂O / 4 h / 25 °C

5: hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 1.) 0-5 deg C, 6 h, 2.) room temperature, 2 d

6: 4.0 g / 95percent trifluoroacetic acid / 0.5 h / 25 °C

7: 88 percent / hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 1.) 0 deg C, 2 h, 2.) room temperature, 18 h

With n-butyllithium; potassium tert-butylate; water; hydrogen; benzotriazol-1-ol; diisopropylamine; dicyclohexyl-carbodiimide; trifluoroacetic acid; palladium on activated charcoal; In tetrahydrofuran; methanol; N,N,N,N,N,N-hexamethylphosphoric triamide; diethyl ether; water; N,N-dimethyl-formamide;
DOI:10.1021/jm00117a027

Reference yield:

: 105852-50-4
3-(benzyloxycarbonyl)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(iodomethyl)-(4S,5R)-1,3-oxazolidine

: 114469-22-6
(2S,4S,5S)-5-[(S)-2-[(S)-2-Benzyl-3-(2-methyl-propane-2-sulfonyl)-propionylamino]-3-(1H-imidazol-4-yl)-propionylamino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid butylamide

Guidance literature:: Multi-step reaction with 7 steps

1: 78 percent / diisopropylamine, n-butyllitium / tetrahydrofuran; hexamethylphosphoric acid triamide / 2.5 h / Ambient temperature

2: 42 percent / potassium tert-butoxide, H₂O / diethyl ether / 18 h / Ambient temperature

3: 1.) hydroxybenzotriazole, dicyclohexylcarbodiimide / 1.) DMF, 0 deg C, 3 d, 2.) 0 deg C, 2 h; room temperature, 24 h

4: 99 percent / hydrogen / 10percent Pd-C / methanol; H₂O / 4 h / 25 °C

5: hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 1.) 0-5 deg C, 6 h, 2.) room temperature, 2 d

6: 4.0 g / 95percent trifluoroacetic acid / 0.5 h / 25 °C

7: 88 percent / hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 1.) 0 deg C, 2 h, 2.) room temperature, 18 h

With n-butyllithium; potassium tert-butylate; water; hydrogen; benzotriazol-1-ol; diisopropylamine; dicyclohexyl-carbodiimide; trifluoroacetic acid; palladium on activated charcoal; In tetrahydrofuran; methanol; N,N,N,N,N,N-hexamethylphosphoric triamide; diethyl ether; water; N,N-dimethyl-formamide;
DOI:10.1021/jm00117a027