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

C14H21N4NaO7S — CID 166061104

IUPACsodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)CC1CCOCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H22N4O7S.Na/c15-13(16-12(19)7-9-3-5-24-6-4-9)11-2-1-10-8-17(11)14(20)18(10)25-26(21,22)23;/h9-11H,1-8H2,(H2,15,16,19)(H,21,22,23);/q;+1/p-1/t10-,11+;/m1./s1
InChIKeyIMBDVNMILQCSJU-DHXVBOOMSA-M
MW412.40 g/mol
LogP-3.44
Rot. Bonds5

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

sodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 166061104) has the molecular formula C14H21N4NaO7S and a molecular weight of 412.40 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID166061104
Molecular FormulaC14H21N4NaO7S
Molecular Weight412.40 g/mol
Exact Mass412.10
IUPAC Namesodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\NC(=O)CC1CCOCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H22N4O7S.Na/c15-13(16-12(19)7-9-3-5-24-6-4-9)11-2-1-10-8-17(11)14(20)18(10)25-26(21,22)23;/h9-11H,1-8H2,(H2,15,16,19)(H,21,22,23);/q;+1/p-1/t10-,11+;/m1./s1
InChIKeyIMBDVNMILQCSJU-DHXVBOOMSA-M
XLogP-3.44
TPSA152.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 5-3.44
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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Related Compounds

sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061175
[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348451
sodium [(2S,5R)-7-oxo-2-[N-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061172
[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348492
[2-[N-[2-(1-methylpiperidin-4-yl)oxyacetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348789
[(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348535
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
[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-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426187
[(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-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140618621
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of 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) is sodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]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-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)CC1CCOCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is IMBDVNMILQCSJU-DHXVBOOMSA-M. The full InChI is InChI=1S/C14H22N4O7S.Na/c15-13(16-12(19)7-9-3-5-24-6-4-9)11-2-1-10-8-17(11)14(20)18(10)25-26(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-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[N-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 412.40 g/mol, XLogP of -3.44, 5 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-[2-(oxan-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 166061104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).