[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H22N6O7S — CID 137407584

IUPAC[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@@H]1C[C@@H](n2ccnc2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H22N6O7S/c22-14(18-27-8-10-5-12(6-17-10)19-4-3-16-9-19)13-2-1-11-7-20(13)15(23)21(11)28-29(24,25)26/h3-4,9-13,17H,1-2,5-8H2,(H,18,22)(H,24,25,26)/t10-,11+,12+,13-/m0/s1
InChIKeyLPCYJULQYXKRRV-LOWDOPEQSA-N
MW430.44 g/mol
LogP-1.16
Rot. Bonds7

About [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 137407584) has the molecular formula C15H22N6O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID137407584
Molecular FormulaC15H22N6O7S
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@@H]1C[C@@H](n2ccnc2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H22N6O7S/c22-14(18-27-8-10-5-12(6-17-10)19-4-3-16-9-19)13-2-1-11-7-20(13)15(23)21(11)28-29(24,25)26/h3-4,9-13,17H,1-2,5-8H2,(H,18,22)(H,24,25,26)/t10-,11+,12+,13-/m0/s1
InChIKeyLPCYJULQYXKRRV-LOWDOPEQSA-N
XLogP-1.16
TPSA155.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 5-1.16
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'}

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Related Compounds

[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 129216909
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 159692929
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407558
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407566
sodium [(2S,5R)-7-oxo-2-[[(2S,4S)-4-(triazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162052922
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407695
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[7-oxo-2-[[(2R,4S)-4-(sulfanylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047234
[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047292
[(2S,5R)-2-[[(2R,4R)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 162318351
[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047274

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 137407584) is [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC[C@@H]1C[C@@H](n2ccnc2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is LPCYJULQYXKRRV-LOWDOPEQSA-N. The full InChI is InChI=1S/C15H22N6O7S/c22-14(18-27-8-10-5-12(6-17-10)19-4-3-16-9-19)13-2-1-11-7-20(13)15(23)21(11)28-29(24,25)26/h3-4,9-13,17H,1-2,5-8H2,(H,18,22)(H,24,25,26)/t10-,11+,12+,13-/m0/s1.
What are the key properties of [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 430.44 g/mol, XLogP of -1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 137407584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).