5-Cdupa
TL;DR: 5-Cdupa (CAS 88852-54-4) is a chemical compound with molecular formula C27H29ClN4O9S and molecular weight 620.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Also Known As: 5-Cdupa, (2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2-(3-(5-Chloro-3,4-dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid, (2S,5R,6R)-6-{[2-({[(3-Chloro-4,5-dihydroxybenzoyl)(3-hydroxypropyl)amino](hydroxy)methylidene}amino)-1-hydroxy-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-{[2-({[(3-Chloro-4,5-dihydroxybenzoyl)(3-hydroxypropyl)amino](hydroxy)methylidene}amino)-1-hydroxy-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Molecular Formula | C27H29ClN4O9S |
|---|---|
| Molecular Weight | 620.13 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 222.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Exact Mass | 620.1344 |
| Heavy Atoms | 42 |
| Complexity | 1070.0 |
Chemical Identifiers
| CAS Number | 88852-54-4 |
|---|---|
| SMILES | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N(CCCO)C(=O)C4=CC(=C(C(=C4)Cl)O)O)C(=O)O)C |
| InChIKey | PVWJVIQSDCXIBM-QZISKZHOSA-N |
Product Overview
5-Cdupa (CAS 88852-54-4), with molecular formula C27H29ClN4O9S and molecular weight 620.13 g/mol. IUPAC: (2S,5R,6R)-6-[[2-[[(3-chloro-4,5-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
Chemical Property Profile of 5-Cdupa
Property Insights of 5-Cdupa
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Cdupa. The TPSA of 222.0 Ų indicates high polarity, suggesting 5-Cdupa may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5-Cdupa has 6 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-Cdupa?
The CAS number of 5-Cdupa is 88852-54-4.
What is the molecular formula of 5-Cdupa?
The molecular formula of 5-Cdupa is C27H29ClN4O9S.
What is the molecular weight of 5-Cdupa?
The molecular weight of 5-Cdupa is 620.13 g/mol.
Where can I buy 5-Cdupa?
You can request a quote for 5-Cdupa directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Cdupa?
Yes, KEHONG BIO provides custom synthesis services for 5-Cdupa and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.