sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C11H17N4NaO9S2 — CID 167432318

IUPACsodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCOC(=O)CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H18N4O9S2.Na/c1-23-9(16)4-5-25(18,19)13-10(12)8-3-2-7-6-14(8)11(17)15(7)24-26(20,21)22;/h7-8H,2-6H2,1H3,(H2,12,13)(H,20,21,22);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeyXKYDDZYORKPTTJ-WLYNEOFISA-M
MW436.40 g/mol
LogP-5.10
Rot. Bonds7

About sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 167432318) has the molecular formula C11H17N4NaO9S2 and a molecular weight of 436.40 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID167432318
Molecular FormulaC11H17N4NaO9S2
Molecular Weight436.40 g/mol
Exact Mass436.03
IUPAC Namesodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCOC(=O)CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H18N4O9S2.Na/c1-23-9(16)4-5-25(18,19)13-10(12)8-3-2-7-6-14(8)11(17)15(7)24-26(20,21)22;/h7-8H,2-6H2,1H3,(H2,12,13)(H,20,21,22);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeyXKYDDZYORKPTTJ-WLYNEOFISA-M
XLogP-5.10
TPSA188.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 5-5.10
H-Bond Donors ≤ 51
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'}

Analyze sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
CID 167432319
(2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432323
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432335
[(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432336
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432345
methyl 2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetate
CID 167432346
methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
CID 167432348
sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432364
[(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432365
sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432367
(2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432371
2-[(Z)-[amino-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylacetic acid
CID 167432372

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 167432318) is sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is COC(=O)CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is XKYDDZYORKPTTJ-WLYNEOFISA-M. The full InChI is InChI=1S/C11H18N4O9S2.Na/c1-23-9(16)4-5-25(18,19)13-10(12)8-3-2-7-6-14(8)11(17)15(7)24-26(20,21)22;/h7-8H,2-6H2,1H3,(H2,12,13)(H,20,21,22);/q;+1/p-1/t7-,8+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 436.40 g/mol, XLogP of -5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[(Z)-N'-(3-methoxy-3-oxopropyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 167432318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).