N-[(18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-(2-pentylphenyl)propanamide

Base Information

• Chemical Name: N-[(18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-(2-pentylphenyl)propanamide
• CAS No.: 125787-94-2
• Molecular Formula: C₅₄H₇₂N₈O₁₃
• Molecular Weight: 1041.21
• Wikidata: Q27077295
• Mol file: 125787-94-2.mol

Synonyms:FK 224;FK-224;FK224;N-(N(2)-(N-(N-(N-(2,3-didehydro-N-methyl-N-(N-(3-(2-pentylphenyl)-propionyl)-L-threonyl)tyrosyl-L-leucyl)-D-phenylalanyl)-L-allo-threonyl)-L-asparaginyl))-L-serine-epsilon-lactone

Chemical Property of N-[(18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-(2-pentylphenyl)propanamide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1411.8°Cat760mmHg
• Flash Point: 807.6°C
• PSA: 343.43000
• Density: 1.31g/cm³
• LogP: 4.30870
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 17
• Exact Mass: 1040.52188438
• Heavy Atom Count: 75
• Complexity: 1970

Purity/Quality:

98%min ^*data from raw suppliers

FK 224 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1=CC=CC=C1CCC(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC3=CC=C(C=C3)O)N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C
• Isomeric SMILES: CCCCCC1=CC=CC=C1CCC(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)/C(=C/C3=CC=C(C=C3)O)/N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C

Technology Process of N-[(18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-(2-pentylphenyl)propanamide

There total 1 articles about N-[(18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-(2-pentylphenyl)propanamide 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:

WS9326A (125774-71-2) → {N-[N2-[N-[N-[N-[2,3-didehydro-N-methyl-N-[N-[3-(2-pentylphenyl)propionyl]-L-threonyl]tyrosyl]-L-leucynyl]-D-phenylalanyl]-L-allo-threonyl]-L-asparaginyl]-L-serine-ν-lactone} (125787-94-2)

Guidance literature:

With hydrogen; palladium; In methanol; for 3h; under 760 Torr; Ambient temperature;

DOI:10.1021/jo00053a032

Reference yield:

{N-[N2-[N-[N-[N-[2,3-didehydro-N-methyl-N-[N-[3-(2-pentylphenyl)propionyl]-L-threonyl]tyrosyl]-L-leucynyl]-D-phenylalanyl]-L-allo-threonyl]-L-asparaginyl]-L-serine-ν-lactone} (125787-94-2) → (2S,3R)-3-Hydroxy-2-[3-(2-pentyl-phenyl)-propionylamino]-butyric acid

Guidance literature:

Multi-step reaction with 2 steps

1: 600 mg / 1N NaOH / methanol / 1 h / 0 °C

2: 50.4 mg / conc. HCl / 4 h / Ambient temperature

With hydrogenchloride; sodium hydroxide; In methanol;

DOI:10.1021/jo00053a032

Reference yield:

{N-[N2-[N-[N-[N-[2,3-didehydro-N-methyl-N-[N-[3-(2-pentylphenyl)propionyl]-L-threonyl]tyrosyl]-L-leucynyl]-D-phenylalanyl]-L-allo-threonyl]-L-asparaginyl]-L-serine-ν-lactone} (125787-94-2) → H-Leu-(D)Phe-alloThr-Asn-Ser-OH

Guidance literature:

Multi-step reaction with 2 steps

1: 600 mg / 1N NaOH / methanol / 1 h / 0 °C

2: 31.2 mg / conc. HCl / 4 h / Ambient temperature

With hydrogenchloride; sodium hydroxide; In methanol;

DOI:10.1021/jo00053a032

upstream raw materials:

WS₉₃₂₆A

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