Unii-6ryq64Z587

Base Information

• Chemical Name: Unii-6ryq64Z587
• CAS No.: 156672-01-4
• Molecular Formula: C₂₉H₃₉N₃O₄
• Molecular Weight: 493.646
• UNII: 6RYQ64Z587
• Nikkaji Number: J925.729B
• ChEMBL ID: CHEMBL2112795
• Mol file: 156672-01-4.mol

Synonyms:CI 1015;CI-1015;tricyclo(3.3.1.1)dec-2-yl-(1S-(1alpha(S)2beta)-2-((2-hydroxycyclohexyl)amino)-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxoethyl)carbamate

Chemical Property of Unii-6ryq64Z587

Chemical Property:

• Vapor Pressure: 1.67E-24mmHg at 25°C
• Boiling Point: 763.4°Cat760mmHg
• Flash Point: 415.5°C
• Density: 1.27g/cm³
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 493.29405673
• Heavy Atom Count: 36
• Complexity: 807

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC1=CNC2=CC=CC=C21)(C(=O)NC3CCCCC3O)NC(=O)OC4C5CC6CC(C5)CC4C6
• Isomeric SMILES: C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@H]3CCCC[C@@H]3O)NC(=O)OC4C5CC6CC(C5)CC4C6

Technology Process of Unii-6ryq64Z587

There total 8 articles about Unii-6ryq64Z587 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:

(1S,2S)-trans-2-aminocyclohexanol (931-15-7,931-16-8,6850-38-0,6982-39-4,33092-82-9,38898-70-3,74111-21-0,108267-20-5) + N-[(2-adamantyloxy)-carbonyl]-α-methyl-R-tryptophane (130406-40-5) → PD 144598 (156672-01-4)

Guidance literature:

With 1-hydroxybenzotriazol-hydrate; dicyclohexyl-carbodiimide; Yield given. Multistep reaction; 1.) EtAcO, RT, 2 h, 2.) EtAcO, overnight;

DOI:10.1021/jm970065l

Reference yield:

(1R,2R)-2-aminocyclohexanol (931-15-7,931-16-8,6850-38-0,6982-39-4,33092-82-9,38898-70-3,74111-21-0,108267-20-5) + N-[(2-adamantyloxy)-carbonyl]-α-methyl-R-tryptophane (130406-40-5) → [(R)-1-((1R,2R)-2-Hydroxy-cyclohexylcarbamoyl)-2-(1H-indol-3-yl)-1-methyl-ethyl]-carbamic acid adamantan-2-yl ester (156672-01-4)

Guidance literature:

With 1-hydroxybenzotriazol-hydrate; dicyclohexyl-carbodiimide; Yield given. Multistep reaction; 1.) EtAcO, RT, 2 h, 2.) EtAcO, overnight;

DOI:10.1021/jm970065l

Reference yield:

cyclohexane-1,2-epoxide (286-20-4) → [(R)-1-((1R,2R)-2-Hydroxy-cyclohexylcarbamoyl)-2-(1H-indol-3-yl)-1-methyl-ethyl]-carbamic acid adamantan-2-yl ester (156672-01-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) Me₃Al / 1.) CH₂Cl₂, 0 deg C - 5 deg C, toluene, 45 min, 2.) CH₂Cl₂, toluene, RT, overnight

2: ammonium formate, 10percent Pd/C / methanol / Ambient temperature

3: 1.) N,N'-dicyclohexylcarbodiimide, 1-hydroxybenzotriazole hydrate / 1.) EtAcO, RT, 2 h, 2.) EtAcO, overnight

With palladium on activated charcoal; trimethylaluminum; ammonium formate; 1-hydroxybenzotriazol-hydrate; dicyclohexyl-carbodiimide; In methanol;

DOI:10.1021/jm970065l

upstream raw materials:

(1R,2R)-2-aminocyclohexanol

N-[(2-adamantyloxy)-carbonyl]-α-methyl-R-tryptophane

trans-2-aminocyclohexanol hydrochloride

cyclohexane-1,2-epoxide

Refernces