Kni 1039
TL;DR: Kni 1039 (CAS 288399-76-8) is a chemical compound with molecular formula C47H61N9O12S and molecular weight 975.42 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 5-[[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoethyl]amino]-5-oxopentanoate
Also Known As: Kni 1039, J1.342.047E, [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 5-[[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoethyl]amino]-5-oxopentanoate, 3'-Azido-5'-O-(2-(5-(1(S)-(4(R)-(N-tert-butylcarbamoyl)-5,5-dimethylthiazolidin-3-ylcarbonyl)-2(S)-(2-(2,6-dimethylphenoxy)acetamido)-3-phenylpropoxy)-5-oxopentanamido)acetyl)-3'-deoxythymidine, Glycine, N-(5-((1S,2S)-1-(((4R)-4-(((1,1-dimethylethyl)amino)carbonyl)-5,5-dimethyl-3-thiazolidinyl)carbonyl)-2-(((2,6-dimethylphenoxy)acetyl)amino)-3-phenylpropoxy)-1,5-dioxopentyl)-, 5'-ester with 3'-azido-3'-deoxythymidine
| Molecular Formula | C47H61N9O12S |
|---|---|
| Molecular Weight | 975.42 g/mol |
| LogP | 3.57106 |
| Topological Polar Surface Area | 282.29 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 20 |
| Exact Mass | 975.416 |
| Heavy Atoms | 69 |
| Complexity | 2516.3052 |
Chemical Identifiers
| CAS Number | 288399-76-8 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)OC(=O)CCCC(=O)NCC(=O)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-] |
Product Overview
Kni 1039 (CAS 288399-76-8), with molecular formula C47H61N9O12S and molecular weight 975.42 g/mol. IUPAC: [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 5-[[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoethyl]amino]-5-oxopentanoate.
Chemical Property Profile of Kni 1039
Property Insights of Kni 1039
The XLogP value of 3.57106 indicates that Kni 1039 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 282.29 Ų indicates high polarity, suggesting Kni 1039 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Kni 1039 has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Kni 1039?
The CAS number of Kni 1039 is 288399-76-8.
What is the molecular formula of Kni 1039?
The molecular formula of Kni 1039 is C47H61N9O12S.
What is the molecular weight of Kni 1039?
The molecular weight of Kni 1039 is 975.42 g/mol.
Where can I buy Kni 1039?
You can request a quote for Kni 1039 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Kni 1039?
Yes, KEHONG BIO provides custom synthesis services for Kni 1039 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.