sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C11H17N4NaO7S — CID 175876540

IUPACsodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\OCCNC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H18N4O7S.Na/c1-7(16)13-4-5-21-10(12)9-3-2-8-6-14(9)11(17)15(8)22-23(18,19)20;/h8-9,12H,2-6H2,1H3,(H,13,16)(H,18,19,20);/q;+1/p-1/b12-10-;/t8-,9+;/m1./s1
InChIKeyJVTGXZFGSLFMMX-JKJNOEOHSA-M
MW372.34 g/mol
LogP-4.22
Rot. Bonds6

About sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 175876540) has the molecular formula C11H17N4NaO7S and a molecular weight of 372.34 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID175876540
Molecular FormulaC11H17N4NaO7S
Molecular Weight372.34 g/mol
Exact Mass372.07
IUPAC Namesodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[H]/N=C(\OCCNC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H18N4O7S.Na/c1-7(16)13-4-5-21-10(12)9-3-2-8-6-14(9)11(17)15(8)22-23(18,19)20;/h8-9,12H,2-6H2,1H3,(H,13,16)(H,18,19,20);/q;+1/p-1/b12-10-;/t8-,9+;/m1./s1
InChIKeyJVTGXZFGSLFMMX-JKJNOEOHSA-M
XLogP-4.22
TPSA152.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 5-4.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876469
sodium [(2S,5R)-2-[C-(3-amino-3-oxopropoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876480
(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876481
2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876495
sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876500
2-(diaminomethylideneamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876517
sodium [(2S,5R)-2-(C-ethoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876518
ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876519
2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876523
2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876541
sodium [(2S,5R)-2-[C-[(1-methylpiperidin-4-yl)methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876553
sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876555

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 175876540) is sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\OCCNC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is JVTGXZFGSLFMMX-JKJNOEOHSA-M. The full InChI is InChI=1S/C11H18N4O7S.Na/c1-7(16)13-4-5-21-10(12)9-3-2-8-6-14(9)11(17)15(8)22-23(18,19)20;/h8-9,12H,2-6H2,1H3,(H,13,16)(H,18,19,20);/q;+1/p-1/b12-10-;/t8-,9+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 372.34 g/mol, XLogP of -4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[C-(2-acetamidoethoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 175876540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).