(S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide

Base Information

• Chemical Name: (S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide
• CAS No.: 660847-06-3
• Molecular Formula: C28H39N5O7
• Molecular Weight: 557.64
• DSSTox Substance ID: DTXSID10440231
• Wikidata: Q72435348
• ChEMBL ID: CHEMBL486686
• Mol file: 660847-06-3.mol

Synonyms:HDAC inhibitor;660847-06-3;(S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide;(2S)-6-acetamido-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide;HDAC-IN-21;C28H39N5O7;CID10460379;MolMap_000064;CHEMBL486686;SCHEMBL11983772;BDBM36483;DTXSID10440231;BCPP000213;BCP9000759;AS-56545;PD119869;C76073;(S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide, 3

Chemical Property of (S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide

Chemical Property:

• Boiling Point: 980.1±65.0 °C(Predicted)
• PKA: 12.52±0.20(Predicted)
• PSA: 193.16000
• Density: 1.219
• LogP: 5.50880
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 557.28494860
• Heavy Atom Count: 40
• Complexity: 980

Purity/Quality:

97% ^*data from raw suppliers

(2S)-6-Acetamido-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCNC(=O)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C
• Isomeric SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C
• Recent ClinicalTrials: Sintilimab Combined With Chidamide in Treating Peripheral T Cell Lymphoma
• Uses: (2S)-6-Acetamido-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide is HDAC inhibitor.

Technology Process of (S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide

There total 9 articles about (S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide 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:

Ac-Leu-Gly-Lys-(7-amino-4-methyl-coumarin) trifluoroacetate salt (1379469-23-4) + acetic anhydride (108-24-7) → Ac-Leu-Gly-Lys(Ac)-AMC (660847-06-3)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; acetonitrile; at 0 - 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/jm300526r

Reference yield:

Ac-Leu-Gly-Lys(Boc)-(7-amino-4-methylcoumarin) (1379469-22-3) → Ac-Leu-Gly-Lys(Ac)-AMC (660847-06-3)

Guidance literature:

Multi-step reaction with 2 steps

1: dichloromethane / 0.5 h / 20 °C

2: N-ethyl-N,N-diisopropylamine / dichloromethane; acetonitrile / 1 h / 0 - 20 °C / Inert atmosphere

With N-ethyl-N,N-diisopropylamine; In dichloromethane; acetonitrile;

DOI:10.1021/jm300526r

Reference yield:

Ac-Leu-Gly-OMe (17554-10-8) → Ac-Leu-Gly-Lys(Ac)-AMC (660847-06-3)

Guidance literature:

Multi-step reaction with 4 steps

1.1: water; lithium hydroxide / tetrahydrofuran / 3 h / 20 °C

2.1: benzotriazol-1-ol; diisopropyl-carbodiimide / dichloromethane / 0.17 h / Inert atmosphere

2.2: 1.17 h / 20 °C

3.1: dichloromethane / 0.5 h / 20 °C

4.1: N-ethyl-N,N-diisopropylamine / dichloromethane; acetonitrile / 1 h / 0 - 20 °C / Inert atmosphere

With water; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; lithium hydroxide; diisopropyl-carbodiimide; In tetrahydrofuran; dichloromethane; acetonitrile;

DOI:10.1021/jm300526r

upstream raw materials:

Ac-Leu-Gly-Lys(Boc)-(7-amino-4-methylcoumarin)

Ac-Leu-Gly-Lys-(7-amino-4-methyl-coumarin) trifluoroacetate salt

acetic anhydride

Ac-Leu-Gly-OMe

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