Sofigatran

Base Information

• Chemical Name: Sofigatran
• CAS No.: 187602-11-5
• Molecular Formula: C₂₄H₄₄N₄O₄S
• Molecular Weight: 484.704
• UNII: 5X6P105U1Y
• Wikidata: Q27262996
• NCI Thesaurus Code: C152382
• Mol file: 187602-11-5.mol

Synonyms:Sofigatran;187602-11-5;Sofigatran [INN];UNII-5X6P105U1Y;5X6P105U1Y;propyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate;MCC977;MCC-977;MCC 977;SOFIGATRAN [WHO-DD];SCHEMBL5315696;SCHEMBL5315699;MNMZVSQUWOILCZ-MUGJNUQGSA-N;AKOS040757106;HY-14936;PD162629;CS-0003644;Q27262996;[(S)-1-[(S)-2-[(trans-4-aminocyclohexylmethyl)carbamoyl]pyrrolidine-1-carbonyl]-2-isopropylthio-2-methylpropyl]carbamic acid propyl ester;[(S)-1-[(S)-2-[(trans-4-aminocyclohexylmethyl)carbamoyl]pyrrolidine-1-carbonyl]2-isopropylthio-2-methylpropyl]carbamic acid propyl ester;PROPYL ((1S)-1-((2S)-2-((TRANS-4-AMINOCYCLOHEXYLMETHYL)CARBAMOYL)PYRROLIDINE-1-CARBONYL)-2-METHYL-2-((PROPAN-2-YL)SULFANYL)PROPYL)CARBAMATE

Chemical Property of Sofigatran

Chemical Property:

• PSA: 139.06000
• Density: 1.118 g/cm³
• LogP: 4.45610
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 484.30832707
• Heavy Atom Count: 33
• Complexity: 665

Purity/Quality:

98%min ^*data from raw suppliers

SOFIGATRAN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC2CCC(CC2)N)C(C)(C)SC(C)C
• Isomeric SMILES: CCCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC2CCC(CC2)N)C(C)(C)SC(C)C

Technology Process of Sofigatran

There total 1 articles about Sofigatran 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)-1-[(S)-2-[(trans-4-aminocyclohexylmethyl)-carbamoyl]pyrrolidine-1-carbonyl]-2-isopropylthio-2-methylpropyl]carbamic acid propyl ester (187602-11-5) + bis[[(S)-1-[(S)-2-[(trans-4-aminocyclohexylmethyl)carbamoyl]pyrrolidine-1-carbonyl]-2-isopropylthio-2-methylpropyl]carbamic acid propyl ester] sulfate

Guidance literature:

Refernces