Antibiotic TAN 1057A

Base Information

• Chemical Name: Antibiotic TAN 1057A
• CAS No.: 128126-44-3
• Molecular Formula: C₁₃H₂₅N₉O₃
• Molecular Weight: 355.4
• UNII: 74EKN36H9V
• DSSTox Substance ID: DTXSID20926076
• Nikkaji Number: J552.030D
• Wikipedia: TAN-1057_A
• Wikidata: Q77505356
• Metabolomics Workbench ID: 107448
• Mol file: 128126-44-3.mol

Synonyms:TAN 1057A;TAN-1057A

Chemical Property of Antibiotic TAN 1057A

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 209.29000
• Density: 1.6g/cm³
• LogP: -0.54440
• XLogP3: -4.2
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 355.20803569
• Heavy Atom Count: 25
• Complexity: 571

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C1CN=C(NC1=O)NC(=O)N)C(=O)CC(CCCN=C(N)N)N
• Isomeric SMILES: CN([C@H]1CN=C(NC1=O)NC(=O)N)C(=O)C[C@H](CCCN=C(N)N)N

Technology Process of Antibiotic TAN 1057A

There total 15 articles about Antibiotic TAN 1057A 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: 100.0%

C45H49N9O11 (198416-15-8) → TAN1057 (469905-96-2,128126-44-3,128126-45-4)

Guidance literature:

With hydrogen; palladium dichloride; In methanol; dichloromethane; for 0.5h;

DOI:10.1021/ja972670j

Reference yield: 100.0%

→ R-3-amino-6-[(aminoiminomethyl)amino]-N-[2-[(aminocarbonyl)amino]-1,4,5,6-tetrahydro-4-oxo-5-pyrimidinyl)-N-methyl-hexanamide (128126-44-3,128126-45-4)

Guidance literature:

Reference yield:

Nα,Nδ,Nω-tris(benzyloxycarbonyl)-L-arginine (14611-34-8) → TAN1057 (469905-96-2,128126-44-3,128126-45-4)

Guidance literature:

Multi-step reaction with 4 steps

1: triethylamine / CH₂Cl₂ / 0.25 h / -20 °C

2: CH₂Cl₂; diethyl ether / 22 h / 0 - 5 °C

3: 30 percent / dimethylamine / 3 h / 20 °C / Irradiation

4: H₂ / PdCl₂ / methanol / 2 h

With hydrogen; triethylamine; palladium dichloride; In methanol; diethyl ether; dichloromethane; dimethyl amine;

DOI:10.1002/(SICI)1099-0690(199805)1998:5<777::AID-EJOC777>3.0.CO;2-W

upstream raw materials:

C₄₅H₄₉N₉O₁₁

5-[N-methyl-N-(N^β,N^ε,N^ω-tri(benzyloxycarbonyl)-(S)-β-homoarginyl)amino]-3,4,5,6-tetrahydro-2-ureidopyrimidin-4-one

N^α,N^δ,N^ω-tris(benzyloxycarbonyl)-L-arginine

(S)-1,3-di(benzyloxycarbonyl)-1-(4-benzoyloxycarbonylamino-6-diazo-5-oxohexyl)guanidine

Downstream raw materials:

N^β-2,4-dinitrophenyl-β-homoarginine