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

C12H15N6NaO6S — CID 162624481

IUPACsodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)Cn1ccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H16N6O6S.Na/c13-11(15-10(19)6-16-4-3-14-7-16)9-2-1-8-5-17(9)12(20)18(8)24-25(21,22)23;/h3-4,7-9H,1-2,5-6H2,(H2,13,15,19)(H,21,22,23);/q;+1/p-1/t8-,9+;/m1./s1
InChIKeyKQYSIFYUSHNDQH-RJUBDTSPSA-M
MW394.35 g/mol
LogP-4.36
Rot. Bonds5

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

sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 162624481) has the molecular formula C12H15N6NaO6S and a molecular weight of 394.35 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID162624481
Molecular FormulaC12H15N6NaO6S
Molecular Weight394.35 g/mol
Exact Mass394.07
IUPAC Namesodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)Cn1ccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H16N6O6S.Na/c13-11(15-10(19)6-16-4-3-14-7-16)9-2-1-8-5-17(9)12(20)18(8)24-25(21,22)23;/h3-4,7-9H,1-2,5-6H2,(H2,13,15,19)(H,21,22,23);/q;+1/p-1/t8-,9+;/m1./s1
InChIKeyKQYSIFYUSHNDQH-RJUBDTSPSA-M
XLogP-4.36
TPSA160.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 5-4.36
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium [(2S,5R)-7-oxo-2-[N-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061172
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
sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061138
[(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)-7-oxo-2-[N-(2-piperazin-1-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348791
sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061152
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 147552108
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-(4-methylpiperidin-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348496
[(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348577
[(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519375

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 162624481) is sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)Cn1ccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is KQYSIFYUSHNDQH-RJUBDTSPSA-M. The full InChI is InChI=1S/C12H16N6O6S.Na/c13-11(15-10(19)6-16-4-3-14-7-16)9-2-1-8-5-17(9)12(20)18(8)24-25(21,22)23;/h3-4,7-9H,1-2,5-6H2,(H2,13,15,19)(H,21,22,23);/q;+1/p-1/t8-,9+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 394.35 g/mol, XLogP of -4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[N-(2-imidazol-1-ylacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 162624481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).