5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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 71445-15-3) is a chemical compound with molecular formula C32H28N12Na2O10S2 and molecular weight 850.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
disodium;3-[[1-(carboxylatomethyl)tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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-[[1-(2-oxido-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
| Molecular Formula | C32H28N12Na2O10S2 |
|---|---|
| Molecular Weight | 850.13 g/mol |
| LogP | -10.2862 |
| Topological Polar Surface Area | 304.79 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 13 |
| Exact Mass | 850.12885 |
| Heavy Atoms | 58 |
| Complexity | 2356.9968 |
Chemical Identifiers
| CAS Number | 71445-15-3 |
|---|---|
| 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=NN7CC(=O)[O-])C(=O)[O-].[Na+].[Na+] |
Product Overview
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((1-(carboxymethyl)-1H-tetrazol-5-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 71445-15-3), with molecular formula C32H28N12Na2O10S2 and molecular weight 850.13 g/mol. IUPAC: disodium;3-[[1-(carboxylatomethyl)tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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 -10.2862 indicates that 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((1-(carboxymethyl)-1H-tetrazol-5-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 304.79 Ų indicates high polarity, suggesting 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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 71445-15-3.
What is the molecular formula of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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 C32H28N12Na2O10S2.
What is the molecular weight of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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 850.13 g/mol.
Where can I buy 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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-(((1-(carboxymethyl)-1H-tetrazol-5-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.