[(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H18F2N6O7S — CID 78427926

IUPAC[(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCn1ccnc1C(N)CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H18F2N6O7S/c1-19-3-2-17-10(19)7(16)6-27-18-11(22)8-4-13(14,15)9-5-20(8)12(23)21(9)28-29(24,25)26/h2-3,7-9H,4-6,16H2,1H3,(H,18,22)(H,24,25,26)/t7?,8-,9-/m0/s1
InChIKeyGPPGXRFJRFLFFD-NPPUSCPJSA-N
MW440.39 g/mol
LogP-1.28
Rot. Bonds7

About [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78427926) has the molecular formula C13H18F2N6O7S and a molecular weight of 440.39 g/mol. Its IUPAC name is [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78427926
Molecular FormulaC13H18F2N6O7S
Molecular Weight440.39 g/mol
Exact Mass440.09
IUPAC Name[(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCn1ccnc1C(N)CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H18F2N6O7S/c1-19-3-2-17-10(19)7(16)6-27-18-11(22)8-4-13(14,15)9-5-20(8)12(23)21(9)28-29(24,25)26/h2-3,7-9H,4-6,16H2,1H3,(H,18,22)(H,24,25,26)/t7?,8-,9-/m0/s1
InChIKeyGPPGXRFJRFLFFD-NPPUSCPJSA-N
XLogP-1.28
TPSA169.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5S)-2-[[2-amino-2-(3-methylimidazol-4-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78428054
[(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427277
[2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123683130
[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123192557
[(2S,5R)-2-[(cyclopropanecarbonylamino)carbamoyl]-4,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422419
[7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123493107
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
[(2S,5R)-2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 90422782
methyl (3R)-3-amino-3-(1-methylimidazol-2-yl)propanoate
CID 165494326
[(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 121486574
[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90423278
4,4,4-trifluoro-1-(1-methylimidazol-2-yl)butan-1-amine
CID 79952736

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78427926) is [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is Cn1ccnc1C(N)CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is GPPGXRFJRFLFFD-NPPUSCPJSA-N. The full InChI is InChI=1S/C13H18F2N6O7S/c1-19-3-2-17-10(19)7(16)6-27-18-11(22)8-4-13(14,15)9-5-20(8)12(23)21(9)28-29(24,25)26/h2-3,7-9H,4-6,16H2,1H3,(H,18,22)(H,24,25,26)/t7?,8-,9-/m0/s1.
What are the key properties of [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 440.39 g/mol, XLogP of -1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78427926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).