[(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H23N5O7S — CID 90228580

IUPAC[(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(CC1CCCCN1)NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H23N5O7S/c20-12(7-9-3-1-2-6-15-9)16-17-13(21)11-5-4-10-8-18(11)14(22)19(10)26-27(23,24)25/h9-11,15H,1-8H2,(H,16,20)(H,17,21)(H,23,24,25)/t9?,10?,11-/m0/s1
InChIKeyXSFMQEIBOQPGFD-ILDUYXDCSA-N
MW405.43 g/mol
LogP-1.33
Rot. Bonds5

About [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90228580) has the molecular formula C14H23N5O7S and a molecular weight of 405.43 g/mol. Its IUPAC name is [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90228580
Molecular FormulaC14H23N5O7S
Molecular Weight405.43 g/mol
Exact Mass405.13
IUPAC Name[(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(CC1CCCCN1)NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H23N5O7S/c20-12(7-9-3-1-2-6-15-9)16-17-13(21)11-5-4-10-8-18(11)14(22)19(10)26-27(23,24)25/h9-11,15H,1-8H2,(H,16,20)(H,17,21)(H,23,24,25)/t9?,10?,11-/m0/s1
InChIKeyXSFMQEIBOQPGFD-ILDUYXDCSA-N
XLogP-1.33
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90228580) is [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(CC1CCCCN1)NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XSFMQEIBOQPGFD-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H23N5O7S/c20-12(7-9-3-1-2-6-15-9)16-17-13(21)11-5-4-10-8-18(11)14(22)19(10)26-27(23,24)25/h9-11,15H,1-8H2,(H,16,20)(H,17,21)(H,23,24,25)/t9?,10?,11-/m0/s1.
What are the key properties of [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 405.43 g/mol, XLogP of -1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90228580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).