sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C15H22N5NaO7S — CID 166061117

IUPACsodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)[C@@H]1CCCN(C(C)=O)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H23N5O7S.Na/c1-9(21)18-6-2-3-10(7-18)14(22)17-13(16)12-5-4-11-8-19(12)15(23)20(11)27-28(24,25)26;/h10-12H,2-8H2,1H3,(H2,16,17,22)(H,24,25,26);/q;+1/p-1/t10-,11-,12+;/m1./s1
InChIKeyGFQFWIRZRIJVQL-HSASPSRMSA-M
MW439.43 g/mol
LogP-4.00
Rot. Bonds4

About sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 166061117) has the molecular formula C15H22N5NaO7S and a molecular weight of 439.43 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID166061117
Molecular FormulaC15H22N5NaO7S
Molecular Weight439.43 g/mol
Exact Mass439.11
IUPAC Namesodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)[C@@H]1CCCN(C(C)=O)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H23N5O7S.Na/c1-9(21)18-6-2-3-10(7-18)14(22)17-13(16)12-5-4-11-8-19(12)15(23)20(11)27-28(24,25)26;/h10-12H,2-8H2,1H3,(H2,16,17,22)(H,24,25,26);/q;+1/p-1/t10-,11-,12+;/m1./s1
InChIKeyGFQFWIRZRIJVQL-HSASPSRMSA-M
XLogP-4.00
TPSA163.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 5-4.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 166061117) is sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)[C@@H]1CCCN(C(C)=O)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is GFQFWIRZRIJVQL-HSASPSRMSA-M. The full InChI is InChI=1S/C15H23N5O7S.Na/c1-9(21)18-6-2-3-10(7-18)14(22)17-13(16)12-5-4-11-8-19(12)15(23)20(11)27-28(24,25)26;/h10-12H,2-8H2,1H3,(H2,16,17,22)(H,24,25,26);/q;+1/p-1/t10-,11-,12+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 439.43 g/mol, XLogP of -4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[N-[(3R)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 166061117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).