Unii-FS64O4K98A

Base Information

• Chemical Name: Unii-FS64O4K98A
• CAS No.: 280780-95-2
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.651
• UNII: FS64O4K98A
• Pharos Ligand ID: Z81Q8PZ6T9MJ
• ChEMBL ID: CHEMBL420540
• Mol file: 280780-95-2.mol

Synonyms:LB 30870;LB-30870;LB30870;N-aminosulfonyl-D-diphenylalanyl-L-prolyl-((4-amidinophenyl)methyl)amide trifluoroacetic acid;N-aminosulfonyldiphenylalanyl-prolyl-((4-amidinophenyl)methyl)amide

Chemical Property of Unii-FS64O4K98A

Chemical Property:

• XLogP3: 0.5
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 533.20967566
• Heavy Atom Count: 38
• Complexity: 827

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(N(C1)C(=O)C(C(C2=CC=CC=C2)C3=CC=CC=C3)NCC(=O)O)C(=O)NCC4=CC=C(S4)C(=N)N
• Isomeric SMILES: C1C[C@H](N(C1)C(=O)[C@@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NCC(=O)O)C(=O)NCC4=CC=C(S4)C(=N)N

Technology Process of Unii-FS64O4K98A

There total 10 articles about Unii-FS64O4K98A 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:

2-bromo-5-methyl thiophene (765-58-2) → 2-{[(1R)-2-((2S)-2{[({5-[amino(imino)methyl]-2-thienyl}methyl)amino]carbonyl}-pyrrolidinyl)-1-benzhydryl-2-oxoethyl]amino}acetic acid (280780-95-2)

Guidance literature:

Multi-step reaction with 10 steps

1: dimethylformamide / Heating

2: 86 percent / N-bromosuccinimide; benzoyl peroxide / CCl₄ / 6 h / Heating

3: NaH / tetrahydrofuran / 3 h

4: 2.4 g / HCl(g) / ethyl acetate / 0 - 20 °C

5: 86 percent / EDC; HOBT; Et₃N / dimethylformamide / 20 °C

6: 100 percent / HCl / ethyl acetate / 3 h / 20 °C

7: 72 percent / iPr₂NEt / acetonitrile / 48 h / 20 °C

8: 96 percent / aq. NH₂OH*HCl; Na₂CO₃ / ethanol / 1 h / Heating

9: 70 percent / H₂ / Pd/C / methanol / 8 h / 760 Torr

10: TFA / CH₂Cl₂ / 3.5 h

With hydrogenchloride; N-Bromosuccinimide; hydroxylamine hydrochloride; hydrogen; sodium hydride; sodium carbonate; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; dibenzoyl peroxide; palladium on activated charcoal; In tetrahydrofuran; methanol; tetrachloromethane; ethanol; dichloromethane; ethyl acetate; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/jm030025j

Reference yield:

2-cyano-5-methylthiophene (72835-25-7) → 2-{[(1R)-2-((2S)-2{[({5-[amino(imino)methyl]-2-thienyl}methyl)amino]carbonyl}-pyrrolidinyl)-1-benzhydryl-2-oxoethyl]amino}acetic acid (280780-95-2)

Guidance literature:

Multi-step reaction with 9 steps

1: 86 percent / N-bromosuccinimide; benzoyl peroxide / CCl₄ / 6 h / Heating

2: NaH / tetrahydrofuran / 3 h

3: 2.4 g / HCl(g) / ethyl acetate / 0 - 20 °C

4: 86 percent / EDC; HOBT; Et₃N / dimethylformamide / 20 °C

5: 100 percent / HCl / ethyl acetate / 3 h / 20 °C

6: 72 percent / iPr₂NEt / acetonitrile / 48 h / 20 °C

7: 96 percent / aq. NH₂OH*HCl; Na₂CO₃ / ethanol / 1 h / Heating

8: 70 percent / H₂ / Pd/C / methanol / 8 h / 760 Torr

9: TFA / CH₂Cl₂ / 3.5 h

With hydrogenchloride; N-Bromosuccinimide; hydroxylamine hydrochloride; hydrogen; sodium hydride; sodium carbonate; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; dibenzoyl peroxide; palladium on activated charcoal; In tetrahydrofuran; methanol; tetrachloromethane; ethanol; dichloromethane; ethyl acetate; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/jm030025j

Reference yield:

5-(bromomethyl)thiophene-2-carbonitrile (134135-41-4) → 2-{[(1R)-2-((2S)-2{[({5-[amino(imino)methyl]-2-thienyl}methyl)amino]carbonyl}-pyrrolidinyl)-1-benzhydryl-2-oxoethyl]amino}acetic acid (280780-95-2)

Guidance literature:

Multi-step reaction with 8 steps

1: NaH / tetrahydrofuran / 3 h

2: 2.4 g / HCl(g) / ethyl acetate / 0 - 20 °C

3: 86 percent / EDC; HOBT; Et₃N / dimethylformamide / 20 °C

4: 100 percent / HCl / ethyl acetate / 3 h / 20 °C

5: 72 percent / iPr₂NEt / acetonitrile / 48 h / 20 °C

6: 96 percent / aq. NH₂OH*HCl; Na₂CO₃ / ethanol / 1 h / Heating

7: 70 percent / H₂ / Pd/C / methanol / 8 h / 760 Torr

8: TFA / CH₂Cl₂ / 3.5 h

With hydrogenchloride; hydroxylamine hydrochloride; hydrogen; sodium hydride; sodium carbonate; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; dichloromethane; ethyl acetate; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/jm030025j

upstream raw materials:

2-bromo-5-methyl thiophene

2-cyano-5-methylthiophene

5-(bromomethyl)thiophene-2-carbonitrile

D-diphenylalanyl-L-prolyl-[(5-cyano-2-thienyl)methyl]amide