Smac peptido-mimetic 1

Base Information

• Chemical Name: Smac peptido-mimetic 1
• CAS No.: 642090-91-3
• Molecular Formula: C20H30N4O3
• Molecular Weight: 374.483
• DSSTox Substance ID: DTXSID30458570
• Wikidata: Q82281974
• Pharos Ligand ID: UC2AKMTY8RWN
• ChEMBL ID: CHEMBL426052

Synonyms:Smac peptido-mimetic 1;642090-91-3;Smac AVPI Mimetic 1;JMC517169 Compound 1;CHEMBL426052;SCHEMBL13380037;BDBM13142;DTXSID30458570;PD146743;(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide

Chemical Property of Smac peptido-mimetic 1

Chemical Property:

• XLogP3: 0.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 374.23179083
• Heavy Atom Count: 27
• Complexity: 531

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NCC2=CC=CC=C2)NC(=O)C(C)N
• Isomeric SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC2=CC=CC=C2)N

Technology Process of Smac peptido-mimetic 1

There total 8 articles about Smac peptido-mimetic 1 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:

t-Boc-L-valine (13734-41-3) → (S)-1-[(S)-2-((S)-2-amino-propionylamino)-3-methyl-butyryl]-pyrrolidine-2-carboxylic acid benzylamide (642090-91-3)

Guidance literature:

Multi-step reaction with 6 steps

1.1: 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide; 1-hydroxybenzotriazole; N,N-diisopropylethylamine / dimethylformamide / 0 °C

1.2: dimethylformamide / 20 °C

2.1: HCl / dioxane / 20 °C

3.1: 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide; 1-hydroxybenzotriazole; N,N-diisopropylethylamine / dimethylformamide / 0 °C

3.2: dimethylformamide / 20 °C

4.1: H₂ / Pd/C / methanol

5.1: PS-carbodiimide resin; N,N-dimethylacetamide; 1-hydroxy-7-azabenzotriazole / 1,2-dichloro-ethane / 18 h / 20 °C

6.1: triisopropylsilane; aq. TFA

With hydrogenchloride; 1-hydroxy-7-aza-benzotriazole; PS-carbodiimide resin; chlorotriisopropylsilane; N,N-dimethyl acetamide; hydrogen; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; palladium on activated charcoal; In 1,4-dioxane; methanol; 1,2-dichloro-ethane; N,N-dimethyl-formamide;

DOI:10.1021/jm040037k

Reference yield:

1--L-valyl>-L-proline phenylmethyl ester (58872-03-0) → (S)-1-[(S)-2-((S)-2-amino-propionylamino)-3-methyl-butyryl]-pyrrolidine-2-carboxylic acid benzylamide (642090-91-3)

Guidance literature:

Multi-step reaction with 5 steps

1.1: HCl / dioxane / 20 °C

2.1: 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide; 1-hydroxybenzotriazole; N,N-diisopropylethylamine / dimethylformamide / 0 °C

2.2: dimethylformamide / 20 °C

3.1: H₂ / Pd/C / methanol

4.1: PS-carbodiimide resin; N,N-dimethylacetamide; 1-hydroxy-7-azabenzotriazole / 1,2-dichloro-ethane / 18 h / 20 °C

5.1: triisopropylsilane; aq. TFA

With hydrogenchloride; 1-hydroxy-7-aza-benzotriazole; PS-carbodiimide resin; chlorotriisopropylsilane; N,N-dimethyl acetamide; hydrogen; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; palladium on activated charcoal; In 1,4-dioxane; methanol; 1,2-dichloro-ethane; N,N-dimethyl-formamide;

DOI:10.1021/jm040037k

Reference yield:

L-valyl-L-proline benzyl ester hydrochloride (95501-60-3) → (S)-1-[(S)-2-((S)-2-amino-propionylamino)-3-methyl-butyryl]-pyrrolidine-2-carboxylic acid benzylamide (642090-91-3)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide; 1-hydroxybenzotriazole; N,N-diisopropylethylamine / dimethylformamide / 0 °C

1.2: dimethylformamide / 20 °C

2.1: H₂ / Pd/C / methanol

3.1: PS-carbodiimide resin; N,N-dimethylacetamide; 1-hydroxy-7-azabenzotriazole / 1,2-dichloro-ethane / 18 h / 20 °C

4.1: triisopropylsilane; aq. TFA

With 1-hydroxy-7-aza-benzotriazole; PS-carbodiimide resin; chlorotriisopropylsilane; N,N-dimethyl acetamide; hydrogen; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; palladium on activated charcoal; In methanol; 1,2-dichloro-ethane; N,N-dimethyl-formamide;

DOI:10.1021/jm040037k

upstream raw materials:

t-Boc-L-valine

1--L-valyl>-L-proline phenylmethyl ester

L-valyl-L-proline benzyl ester hydrochloride

benzyl (2S)-2-pyrrolidinecarboxylate hydrochloride

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