[(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H19N7O6S — CID 123804080

IUPAC[(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\N)C1CN(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)C1
InChIInChI=1S/C13H19N7O6S/c14-11(15)7-3-18(4-7)6-10-16-17-12(25-10)9-2-1-8-5-19(9)13(21)20(8)26-27(22,23)24/h7-9H,1-6H2,(H3,14,15)(H,22,23,24)/t8-,9+/m1/s1
InChIKeyAUDTYAIHZIUMHJ-BDAKNGLRSA-N
MW401.41 g/mol
LogP-0.89
Rot. Bonds6

About [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123804080) has the molecular formula C13H19N7O6S and a molecular weight of 401.41 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123804080
Molecular FormulaC13H19N7O6S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name[(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\N)C1CN(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)C1
InChIInChI=1S/C13H19N7O6S/c14-11(15)7-3-18(4-7)6-10-16-17-12(25-10)9-2-1-8-5-19(9)13(21)20(8)26-27(22,23)24/h7-9H,1-6H2,(H3,14,15)(H,22,23,24)/t8-,9+/m1/s1
InChIKeyAUDTYAIHZIUMHJ-BDAKNGLRSA-N
XLogP-0.89
TPSA179.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

[(2R,5S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073891
[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140636946
[(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761200
[(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158927534
[(2S,5R)-2-[5-[(azetidin-3-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761394
[(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71760955
[(2S,5R)-2-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118463444
(2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 161186645
[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348451
[(2S,5R)-7-oxo-2-[N-(2-piperidin-1-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348603
[(2S,5R)-2-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126739230
[(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 160670392

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123804080) is [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is [H]/N=C(\N)C1CN(Cc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)C1.
What is the InChIKey of [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is AUDTYAIHZIUMHJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H19N7O6S/c14-11(15)7-3-18(4-7)6-10-16-17-12(25-10)9-2-1-8-5-19(9)13(21)20(8)26-27(22,23)24/h7-9H,1-6H2,(H3,14,15)(H,22,23,24)/t8-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 401.41 g/mol, XLogP of -0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123804080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).