(2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C28H36N8O11S — CID 160614197

IUPAC(2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.O=C(NOCCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H18N4O7S.C14H18N4O4/c19-13(16-24-8-6-10-3-1-2-7-15-10)12-5-4-11-9-17(12)14(20)18(11)25-26(21,22)23;19-13(16-22-8-6-10-3-1-2-7-15-10)12-5-4-11-9-17(12)14(20)18(11)21/h1-3,7,11-12H,4-6,8-9H2,(H,16,19)(H,21,22,23);1-3,7,11-12,21H,4-6,8-9H2,(H,16,19)/t2*11-,12+/m11/s1
InChIKeyRFWKKVOJTLTHSD-HERGQZGSSA-N
MW692.71 g/mol
LogP0.00
Rot. Bonds12

About (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

(2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 160614197) has the molecular formula C28H36N8O11S and a molecular weight of 692.71 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID160614197
Molecular FormulaC28H36N8O11S
Molecular Weight692.71 g/mol
Exact Mass692.22
IUPAC Name(2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.O=C(NOCCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H18N4O7S.C14H18N4O4/c19-13(16-24-8-6-10-3-1-2-7-15-10)12-5-4-11-9-17(12)14(20)18(11)25-26(21,22)23;19-13(16-22-8-6-10-3-1-2-7-15-10)12-5-4-11-9-17(12)14(20)18(11)21/h1-3,7,11-12H,4-6,8-9H2,(H,16,19)(H,21,22,23);1-3,7,11-12,21H,4-6,8-9H2,(H,16,19)/t2*11-,12+/m11/s1
InChIKeyRFWKKVOJTLTHSD-HERGQZGSSA-N
XLogP0.00
TPSA233.37 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

2-pyridin-2-ylethyl (5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66870140
(2S,5R)-7-oxo-6-phenylmethoxy-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 86693990
[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061173
[(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320567
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021
sodium [(2S,5R)-7-oxo-2-[N-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061172
[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441211
(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 157448377
[(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441251
[(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 91808132
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 160614197) is (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOCCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.O=C(NOCCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is RFWKKVOJTLTHSD-HERGQZGSSA-N. The full InChI is InChI=1S/C14H18N4O7S.C14H18N4O4/c19-13(16-24-8-6-10-3-1-2-7-15-10)12-5-4-11-9-17(12)14(20)18(11)25-26(21,22)23;19-13(16-22-8-6-10-3-1-2-7-15-10)12-5-4-11-9-17(12)14(20)18(11)21/h1-3,7,11-12H,4-6,8-9H2,(H,16,19)(H,21,22,23);1-3,7,11-12,21H,4-6,8-9H2,(H,16,19)/t2*11-,12+/m11/s1.
What are the key properties of (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
(2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 692.71 g/mol, XLogP of 0.00, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-7-oxo-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-7-oxo-2-(2-pyridin-2-ylethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 160614197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).