Basic information
- CAS
65912-84-7- Standard SMILES
CC(=O)N1CCN(c2ncc3c(=O)c(C(=O)NC(C(=O)N[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)O)c4ccc(O)cc4)c[nH]c3n2)CC1- InChIKey
UHXXLNUDBAZNQX-KTPFJDCYSA-N- Molecular formula
- C30H32N8O8S
- Average molar mass
- 664.7 g/mol
- Monoisotopic mass
- 664.20638118
Names & identifiers
- Preferred name
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-acetyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(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 (1:4)
- IUPAC
- (2S,5R,6R)-6-[[2-[[2-(4-acetylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Names & synonyms
65912-84-74-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-acetyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(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 (1:4)RefChem:296494DTXSID40984390(2S,5R,6R)-6-{[2-({[2-(4-Acetylpiperazin-1-yl)-5-oxo-1,5-dihydropyrido[2,3-d]pyrimidin-6-yl](hydroxy)methylidene}amino)-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6-{[2-({[2-(4-Acetylpiperazin-1-yl)-5-oxo-1,5-dihydropyrido[2,3-d]pyrimidin-6-yl](hydroxy)methylidene}amino)-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Database identifiers
- CAS
65912-84-7- PubChem CID
- 5745985
- DTXSID
DTXSID40984390
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 240 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,360
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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