Basic information
- CAS
114082-56-3- Standard SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)c3c[nH]c4nc(N5CCNCC5)ncc4c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O- InChIKey
RGEQDJPBCCKBNX-AIXNMGRTSA-N- Molecular formula
- C28H30N8O7S
- Average molar mass
- 622.7 g/mol
- Monoisotopic mass
- 622.1958165
Names & identifiers
- Preferred name
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:6)
- IUPAC
- (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Names & synonyms
114082-56-34-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:6)RefChem:296490DTXSID20921268(2S,5R,6R)-6-{[1-Hydroxy-2-({hydroxy[5-oxo-2-(piperazin-1-yl)-1,5-dihydropyrido[2,3-d]pyrimidin-6-yl]methylidene}amino)-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6-{[1-Hydroxy-2-({hydroxy[5-oxo-2-(piperazin-1-yl)-1,5-dihydropyrido[2,3-d]pyrimidin-6-yl]methylidene}amino)-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Database identifiers
- CAS
114082-56-3- PubChem CID
- 5748890
- DTXSID
DTXSID20921268
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 231 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,230
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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