Basic information
- CAS
59723-84-1- Standard SMILES
CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)c2ccccc2)C(=O)C1=O- InChIKey
RZVGWFLKVAQWIJ-YHBGDUFWSA-N- Molecular formula
- C26H27N7O7S3
- Average molar mass
- 645.7 g/mol
- Monoisotopic mass
- 645.11340975
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)phenylacetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-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-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
BRN 06048645-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)phenylacetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-(6-alpha,7-beta(R*)))-59723-84-1RefChem:304962DTXSID10975134(6R,7R)-7-[(2-{[(4-Ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene)amino]-3-{[(5-methyl-1,3,4-thiadiazol-2-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-phenylethylidene)amino]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Database identifiers
- CAS
59723-84-1- PubChem CID
- 3042452
- DTXSID
DTXSID10975134
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 261 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,210
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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