Saquinavir/Nelfinavir deriv. 22
TL;DR: Saquinavir/Nelfinavir deriv. 22 (CAS 169168-50-7) is a chemical compound with molecular formula C33H42F4N4O6S3 and molecular weight 762.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-3-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
Also Known As: Saquinavir/Nelfinavir deriv. 22, Thieno(3,2-c)pyridine-6-carboxamide, N-(1,1-dimethylethyl)-5-(3-((3-((4-fluorophenyl)sulfonyl)-1-oxo-2-((trifluoroacetyl)amino)propyl)amino)-2-hydroxy-4-(phenylthio)butyl)octahydro-, (3aR-(3aalpha,5(2R*,3R*(S*)),6beta,7aalpha))-, (3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-3-({3-[(4-fluorophenyl)sulfonyl]-N-(trifluoroacetyl)-D-alanyl}amino)-2-hydroxy-4-(phenylsulfanyl)butyl]octahydrothieno[3,2-c]pyridine-6-carboxamide, (3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-3-[(2S)-3-[(4-fluorobenzene)sulfonyl]-2-(2,2,2-trifluoroacetamido)propanamido]-2-hydroxy-4-(phenylsulfanyl)butyl]-octahydrothieno[3,2-c]pyridine-6-carboxamide, (3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-3-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2-hydroxy-4-phenylsulfanyl-butyl]-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
| Molecular Formula | C33H42F4N4O6S3 |
|---|---|
| Molecular Weight | 762.22 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 204.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 14 |
| Exact Mass | 762.2203 |
| Heavy Atoms | 50 |
| Complexity | 1270.0 |
Chemical Identifiers
| CAS Number | 169168-50-7 |
|---|---|
| SMILES | CC(C)(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCS2)CN1C[C@H]([C@H](CSC3=CC=CC=C3)NC(=O)[C@@H](CS(=O)(=O)C4=CC=C(C=C4)F)NC(=O)C(F)(F)F)O |
| InChIKey | HURRTIMYJDPUGL-GOVMIMJISA-N |
Product Overview
Saquinavir/Nelfinavir deriv. 22 (CAS 169168-50-7), with molecular formula C33H42F4N4O6S3 and molecular weight 762.22 g/mol. IUPAC: (3aR,6S,7aS)-N-tert-butyl-5-[(2R,3R)-3-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide.
Chemical Property Profile of Saquinavir/Nelfinavir deriv. 22
Property Insights of Saquinavir/Nelfinavir deriv. 22
The XLogP value of 4.4 indicates that Saquinavir/Nelfinavir deriv. 22 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 204.0 Ų indicates high polarity, suggesting Saquinavir/Nelfinavir deriv. 22 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Saquinavir/Nelfinavir deriv. 22 has 4 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Saquinavir/Nelfinavir deriv. 22?
The CAS number of Saquinavir/Nelfinavir deriv. 22 is 169168-50-7.
What is the molecular formula of Saquinavir/Nelfinavir deriv. 22?
The molecular formula of Saquinavir/Nelfinavir deriv. 22 is C33H42F4N4O6S3.
What is the molecular weight of Saquinavir/Nelfinavir deriv. 22?
The molecular weight of Saquinavir/Nelfinavir deriv. 22 is 762.22 g/mol.
Where can I buy Saquinavir/Nelfinavir deriv. 22?
You can request a quote for Saquinavir/Nelfinavir deriv. 22 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Saquinavir/Nelfinavir deriv. 22?
Yes, KEHONG BIO provides custom synthesis services for Saquinavir/Nelfinavir deriv. 22 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.