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

C14H21N4NaO6S — CID 166061138

IUPACsodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)C1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H22N4O6S.Na/c15-12(16-13(19)9-4-2-1-3-5-9)11-7-6-10-8-17(11)14(20)18(10)24-25(21,22)23;/h9-11H,1-8H2,(H2,15,16,19)(H,21,22,23);/q;+1/p-1/t10-,11+;/m1./s1
InChIKeyJNRJCCZVZFYJFA-DHXVBOOMSA-M
MW396.40 g/mol
LogP-2.68
Rot. Bonds4

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

sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 166061138) has the molecular formula C14H21N4NaO6S and a molecular weight of 396.40 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID166061138
Molecular FormulaC14H21N4NaO6S
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Namesodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)C1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H22N4O6S.Na/c15-12(16-13(19)9-4-2-1-3-5-9)11-7-6-10-8-17(11)14(20)18(10)24-25(21,22)23;/h9-11H,1-8H2,(H2,15,16,19)(H,21,22,23);/q;+1/p-1/t10-,11+;/m1./s1
InChIKeyJNRJCCZVZFYJFA-DHXVBOOMSA-M
XLogP-2.68
TPSA142.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-2.68
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)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348535
[(2S,5R)-2-[N-(1-acetylazepane-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348450
[(2S,5R)-2-[N-(azepane-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348487
[(2S,5R)-2-[N-[(3S)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348747
[(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519375
[(2S,5R)-2-[N-(4-acetamidocyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348605
[(2S,5R)-2-[N-[(3S)-1-methylpyrrolidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348787
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371
sodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061104
[(2S,5R)-7-oxo-2-[N-(2-piperidin-1-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348603
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
[2-[N-(3-acetamidocyclopentanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348666

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 166061138) is sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)C1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is JNRJCCZVZFYJFA-DHXVBOOMSA-M. The full InChI is InChI=1S/C14H22N4O6S.Na/c15-12(16-13(19)9-4-2-1-3-5-9)11-7-6-10-8-17(11)14(20)18(10)24-25(21,22)23;/h9-11H,1-8H2,(H2,15,16,19)(H,21,22,23);/q;+1/p-1/t10-,11+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 396.40 g/mol, XLogP of -2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 166061138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).