5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))-
TL;DR: 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- (CAS 71445-19-7) is a chemical compound with molecular formula C33H28N10Na2O10S3 and molecular weight 866.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
disodium;3-[[5-(carboxylatomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Also Known As: 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))-, disodium 7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[5-(2-oxido-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
| Molecular Formula | C33H28N10Na2O10S3 |
|---|---|
| Molecular Weight | 866.09 g/mol |
| LogP | -8.8787 |
| Topological Polar Surface Area | 286.97 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 13 |
| Exact Mass | 866.0947 |
| Heavy Atoms | 58 |
| Complexity | 2357.5774 |
Chemical Identifiers
| CAS Number | 71445-19-7 |
|---|---|
| SMILES | C1CN(CCN1C=O)C2=NC=C3C(=O)C(=CNC3=N2)C(=O)NC(C4=CC=C(C=C4)O)C(=O)NC5C6N(C5=O)C(=C(CS6)CSC7=NN=C(S7)CC(=O)[O-])C(=O)[O-].[Na+].[Na+] |
Product Overview
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- (CAS 71445-19-7), with molecular formula C33H28N10Na2O10S3 and molecular weight 866.09 g/mol. IUPAC: disodium;3-[[5-(carboxylatomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
Chemical Property Profile of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))-
Property Insights of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))-
The XLogP value of -8.8787 indicates that 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 286.97 Ų indicates high polarity, suggesting 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- has 4 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))-?
The CAS number of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- is 71445-19-7.
What is the molecular formula of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))-?
The molecular formula of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- is C33H28N10Na2O10S3.
What is the molecular weight of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))-?
The molecular weight of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- is 866.09 g/mol.
Where can I buy 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))-?
You can request a quote for 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))-?
Yes, KEHONG BIO provides custom synthesis services for 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6R-(6-alpha,7-beta(R*)))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.