5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-1,3,4-triazol-5-yl)thio)methyl)-8-oxo-, (6R-(6-alpha,7-beta(R*)))-
Basic information
- CAS
77656-86-1- Standard SMILES
CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O- InChIKey
JKUSSWTWMMJQEP-QPVHSEHFSA-N- Molecular formula
- C26H28N8O8S2
- Average molar mass
- 644.7 g/mol
- Monoisotopic mass
- 644.14715223
Names & identifiers
- Preferred name
- 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-1,3,4-triazol-5-yl)thio)methyl)-8-oxo-, (6R-(6-alpha,7-beta(R*)))-
- IUPAC
- (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(3-methyltriazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
77656-86-15-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-1,3,4-triazol-5-yl)thio)methyl)-8-oxo-, (6R-(6-alpha,7-beta(R*)))-RefChem:304959DTXSID70998869(6R,7R)-7-{[2-{[(4-Ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-3-{[(1-methyl-1H-1,2,3-triazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid7-{[2-{[(4-Ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-3-{[(1-methyl-1H-1,2,3-triazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Database identifiers
- CAS
77656-86-1- PubChem CID
- 3060071
- DTXSID
DTXSID70998869
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 258 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,240
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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