[(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

C13H18F2N6O7S — CID 78428054

IUPAC[(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
SMILESCn1cncc1C(N)CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H18F2N6O7S/c1-19-6-17-3-9(19)7(16)5-27-18-11(22)8-2-13(14,15)10-4-20(8)12(23)21(10)28-29(24,25)26/h3,6-8,10H,2,4-5,16H2,1H3,(H,18,22)(H,24,25,26)/t7?,8-,10-/m0/s1
InChIKeyCTVVMUDSDRYHRR-CFGJQEBVSA-N
MW440.39 g/mol
LogP-1.28
Rot. Bonds7

About [(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

[(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 (PubChem CID 78428054) has the molecular formula C13H18F2N6O7S and a molecular weight of 440.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID78428054
Molecular FormulaC13H18F2N6O7S
Molecular Weight440.39 g/mol
Exact Mass440.09
IUPAC Name[(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
SMILESCn1cncc1C(N)CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H18F2N6O7S/c1-19-6-17-3-9(19)7(16)5-27-18-11(22)8-2-13(14,15)10-4-20(8)12(23)21(10)28-29(24,25)26/h3,6-8,10H,2,4-5,16H2,1H3,(H,18,22)(H,24,25,26)/t7?,8-,10-/m0/s1
InChIKeyCTVVMUDSDRYHRR-CFGJQEBVSA-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'}

Analyze [(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 with MolForge

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Related Compounds

N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123181667
[(2S,5R)-2-[[2-amino-2-(3-methylimidazol-4-yl)ethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86269741
[(2S,5R)-2-[1-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89764994
[(2S,5R)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89765070
[(2S,5R)-2-[(3-methylimidazol-4-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89765359
[(2S,5R)-2-[(1-methylimidazol-4-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89766124
[(2S)-2-[1-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89870256
[(2S)-2-[(3-methylimidazol-4-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89870290
[(2S)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320555
[(2S)-2-[(1-methylimidazol-4-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320568
[[(2S)-2-[[2-amino-2-(3-methylimidazol-4-yl)ethoxy]carbamoyl]piperidine-1-carbonyl]amino] hydrogen sulfate
CID 117613473
[2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140619806

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1cncc1C(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-(3-methylimidazol-4-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is CTVVMUDSDRYHRR-CFGJQEBVSA-N. The full InChI is InChI=1S/C13H18F2N6O7S/c1-19-6-17-3-9(19)7(16)5-27-18-11(22)8-2-13(14,15)10-4-20(8)12(23)21(10)28-29(24,25)26/h3,6-8,10H,2,4-5,16H2,1H3,(H,18,22)(H,24,25,26)/t7?,8-,10-/m0/s1.
What are the key properties of [(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?
[(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 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-(3-methylimidazol-4-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78428054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).