CID 14861513

Base Information

• Chemical Name: CID 14861513
• CAS No.: 132101-88-3
• Molecular Formula: C₄₉H₆₂N₆O₅S
• Molecular Weight: 847.134
• DSSTox Substance ID: DTXSID201025348
• Nikkaji Number: J1.597.040E
• Mol file: 132101-88-3.mol

Synonyms:132101-88-3;DTXSID201025348;N-[1-Cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide

Chemical Property of CID 14861513

Chemical Property:

• XLogP3: 7
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 18
• Exact Mass: 846.45024027
• Heavy Atom Count: 61
• Complexity: 1420

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CNC(=S)NCC#CCC(C(=O)NC(CC1CCCCC1)C(CC(=O)NCCN2CCOCC2)O)NC(=O)C(CC3=CC=CC4=CC=CC=C43)CC5=CC=CC6=CC=CC=C65

Technology Process of CID 14861513

There total 4 articles about CID 14861513 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:

(S,S)-γ-amino-β-hydroxy-N-<2-(4-morpholinyl)ethyl>cyclohexane pentanamide (124278-65-5) → 6-(3-Methyl-thioureido)-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-hex-4-ynoic acid [(1S,2S)-1-cyclohexylmethyl-2-hydroxy-3-(2-morpholin-4-yl-ethylcarbamoyl)-propyl]-amide (132101-88-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) 1-hydroxybenzotriazole (HOBT), dicyclohexylcarbodiimide (DCC) / 1.) DMF, 0 deg C, 10 min, 2.) a) 0 deg C, 1 h, b) RT

2: trifluoroacetic acid (TFA) / CH₂Cl₂ / Ambient temperature

3: CH₂Cl₂ / 6 h / 25 °C

With benzotriazol-1-ol; dicyclohexyl-carbodiimide; trifluoroacetic acid; In dichloromethane;

DOI:10.1021/jm00108a004

Reference yield:

6-tert-Butoxycarbonylamino-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-hex-4-ynoic acid (138643-21-7) → 6-(3-Methyl-thioureido)-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-hex-4-ynoic acid [(1S,2S)-1-cyclohexylmethyl-2-hydroxy-3-(2-morpholin-4-yl-ethylcarbamoyl)-propyl]-amide (132101-88-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) 1-hydroxybenzotriazole (HOBT), dicyclohexylcarbodiimide (DCC) / 1.) DMF, 0 deg C, 10 min, 2.) a) 0 deg C, 1 h, b) RT

2: trifluoroacetic acid (TFA) / CH₂Cl₂ / Ambient temperature

3: CH₂Cl₂ / 6 h / 25 °C

With benzotriazol-1-ol; dicyclohexyl-carbodiimide; trifluoroacetic acid; In dichloromethane;

DOI:10.1021/jm00108a004

Reference yield:

[5-[(1S,2S)-1-Cyclohexylmethyl-2-hydroxy-3-(2-morpholin-4-yl-ethylcarbamoyl)-propylcarbamoyl]-5-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-pent-2-ynyl]-carbamic acid tert-butyl ester (132125-36-1) → 6-(3-Methyl-thioureido)-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-hex-4-ynoic acid [(1S,2S)-1-cyclohexylmethyl-2-hydroxy-3-(2-morpholin-4-yl-ethylcarbamoyl)-propyl]-amide (132101-88-3)

Guidance literature:

Multi-step reaction with 2 steps

1: trifluoroacetic acid (TFA) / CH₂Cl₂ / Ambient temperature

2: CH₂Cl₂ / 6 h / 25 °C

With trifluoroacetic acid; In dichloromethane;

DOI:10.1021/jm00108a004

upstream raw materials:

6-Amino-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-hex-4-ynoic acid [(1S,2S)-1-cyclohexylmethyl-2-hydroxy-3-(2-morpholin-4-yl-ethylcarbamoyl)-propyl]-amide

methyl thioisocyanate

(S,S)-γ-amino-β-hydroxy-N-<2-(4-morpholinyl)ethyl>cyclohexane pentanamide

6-tert-Butoxycarbonylamino-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-hex-4-ynoic acid