sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C13H20N5NaO6S — CID 172760581

IUPACsodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESN/C(=N\C(=O)C1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H21N5O6S.Na/c14-11(16-12(19)8-3-5-15-6-4-8)10-2-1-9-7-17(10)13(20)18(9)24-25(21,22)23;/h8-10,15H,1-7H2,(H2,14,16,19)(H,21,22,23);/q;+1/p-1/t9-,10+;/m1./s1
InChIKeyLPZKDZXOIXAOJO-UXQCFNEQSA-M
MW397.39 g/mol
LogP-4.47
Rot. Bonds4

About sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 172760581) has the molecular formula C13H20N5NaO6S and a molecular weight of 397.39 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID172760581
Molecular FormulaC13H20N5NaO6S
Molecular Weight397.39 g/mol
Exact Mass397.10
IUPAC Namesodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESN/C(=N\C(=O)C1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H21N5O6S.Na/c14-11(16-12(19)8-3-5-15-6-4-8)10-2-1-9-7-17(10)13(20)18(9)24-25(21,22)23;/h8-10,15H,1-7H2,(H2,14,16,19)(H,21,22,23);/q;+1/p-1/t9-,10+;/m1./s1
InChIKeyLPZKDZXOIXAOJO-UXQCFNEQSA-M
XLogP-4.47
TPSA157.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 5-4.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-7-oxo-2-[N'-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519370
[(2S,5R)-7-oxo-2-[N'-(2-piperidin-4-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172787808
[(2S,5R)-7-oxo-2-(N'-piperidin-4-ylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705767
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172825730
[(2S,5R)-7-oxo-2-[N'-(2-piperazin-2-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172755082
[(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172723568
[2-[N'-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146551
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759
[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146579
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432335
[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530098

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 172760581) is sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is N/C(=N\C(=O)C1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is LPZKDZXOIXAOJO-UXQCFNEQSA-M. The full InChI is InChI=1S/C13H21N5O6S.Na/c14-11(16-12(19)8-3-5-15-6-4-8)10-2-1-9-7-17(10)13(20)18(9)24-25(21,22)23;/h8-10,15H,1-7H2,(H2,14,16,19)(H,21,22,23);/q;+1/p-1/t9-,10+;/m1./s1.
What are the key properties of sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 397.39 g/mol, XLogP of -4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 172760581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).