(6R,7R)-7-[[(2R)-2-[(3,5-Dioxo-2-phenyl-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Basic information
- CAS
123822-90-2- Standard SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)c3nn(-c4ccccc4)c(=O)[nH]c3=O)c3ccc(O)cc3)[C@H]2SC1- InChIKey
SQMKCZRDLYNPTH-BUKPSGGLSA-N- Molecular formula
- C26H22N6O8S
- Average molar mass
- 578.6 g/mol
- Monoisotopic mass
- 578.12198285
Names & identifiers
- Preferred name
- (6R,7R)-7-[[(2R)-2-[(3,5-Dioxo-2-phenyl-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- IUPAC
- (6R,7R)-7-[[(2R)-2-[(3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
DTXSID301025327(6R,7R)-7-[[(2R)-2-[(3,5-Dioxo-2-phenyl-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid123822-90-2
Database identifiers
- CAS
123822-90-2- PubChem CID
- 101136997
- DTXSID
DTXSID301025327- Nikkaji
- J1.562.743C
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 223 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,220
Experimental & physicochemical properties
LogP1.26
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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