[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H19N5O6S — CID 166061173

IUPAC[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)CCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H19N5O6S/c16-14(18-13(21)7-4-10-3-1-2-8-17-10)12-6-5-11-9-19(12)15(22)20(11)26-27(23,24)25/h1-3,8,11-12H,4-7,9H2,(H2,16,18,21)(H,23,24,25)/t11-,12+/m1/s1
InChIKeyZANIQJFKPJSVPI-NEPJUHHUSA-N
MW397.41 g/mol
LogP-0.10
Rot. Bonds6

About [(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166061173) has the molecular formula C15H19N5O6S and a molecular weight of 397.41 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID166061173
Molecular FormulaC15H19N5O6S
Molecular Weight397.41 g/mol
Exact Mass397.11
IUPAC Name[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)CCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H19N5O6S/c16-14(18-13(21)7-4-10-3-1-2-8-17-10)12-6-5-11-9-19(12)15(22)20(11)26-27(23,24)25/h1-3,8,11-12H,4-7,9H2,(H2,16,18,21)(H,23,24,25)/t11-,12+/m1/s1
InChIKeyZANIQJFKPJSVPI-NEPJUHHUSA-N
XLogP-0.10
TPSA155.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166061173) is [(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)CCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZANIQJFKPJSVPI-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19N5O6S/c16-14(18-13(21)7-4-10-3-1-2-8-17-10)12-6-5-11-9-19(12)15(22)20(11)26-27(23,24)25/h1-3,8,11-12H,4-7,9H2,(H2,16,18,21)(H,23,24,25)/t11-,12+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 397.41 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166061173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).