[(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H24N4O5S — CID 175705752

IUPAC[(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C1CCCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O5S/c15-13(16-10-5-3-1-2-4-6-10)12-8-7-11-9-17(12)14(19)18(11)23-24(20,21)22/h10-12H,1-9H2,(H2,15,16)(H,20,21,22)/t11-,12+/m1/s1
InChIKeyTYQBGPJKPACVOV-NEPJUHHUSA-N
MW360.44 g/mol
LogP1.07
Rot. Bonds4

About [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175705752) has the molecular formula C14H24N4O5S and a molecular weight of 360.44 g/mol. Its IUPAC name is [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175705752
Molecular FormulaC14H24N4O5S
Molecular Weight360.44 g/mol
Exact Mass360.15
IUPAC Name[(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C1CCCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O5S/c15-13(16-10-5-3-1-2-4-6-10)12-8-7-11-9-17(12)14(19)18(11)23-24(20,21)22/h10-12H,1-9H2,(H2,15,16)(H,20,21,22)/t11-,12+/m1/s1
InChIKeyTYQBGPJKPACVOV-NEPJUHHUSA-N
XLogP1.07
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175705752) is [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C1CCCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is TYQBGPJKPACVOV-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H24N4O5S/c15-13(16-10-5-3-1-2-4-6-10)12-8-7-11-9-17(12)14(19)18(11)23-24(20,21)22/h10-12H,1-9H2,(H2,15,16)(H,20,21,22)/t11-,12+/m1/s1.
What are the key properties of [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 360.44 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175705752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).