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

C10H15N4NaO9S2 — CID 167432345

IUPACsodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCOC(=O)CS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H16N4O9S2.Na/c1-22-8(15)5-24(17,18)12-9(11)7-3-2-6-4-13(7)10(16)14(6)23-25(19,20)21;/h6-7H,2-5H2,1H3,(H2,11,12)(H,19,20,21);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyRBEJETVBDCRMQE-HHQFNNIRSA-M
MW422.37 g/mol
LogP-5.49
Rot. Bonds6

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

sodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 167432345) has the molecular formula C10H15N4NaO9S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID167432345
Molecular FormulaC10H15N4NaO9S2
Molecular Weight422.37 g/mol
Exact Mass422.02
IUPAC Namesodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCOC(=O)CS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H16N4O9S2.Na/c1-22-8(15)5-24(17,18)12-9(11)7-3-2-6-4-13(7)10(16)14(6)23-25(19,20)21;/h6-7H,2-5H2,1H3,(H2,11,12)(H,19,20,21);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyRBEJETVBDCRMQE-HHQFNNIRSA-M
XLogP-5.49
TPSA188.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 5-5.49
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'-(2-methoxy-2-oxoethyl)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

sodium [(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432316
sodium [(2S,5R)-7-oxo-2-[N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 176034839
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
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'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432337
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

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of 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) is sodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)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'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is COC(=O)CS(=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'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is RBEJETVBDCRMQE-HHQFNNIRSA-M. The full InChI is InChI=1S/C10H16N4O9S2.Na/c1-22-8(15)5-24(17,18)12-9(11)7-3-2-6-4-13(7)10(16)14(6)23-25(19,20)21;/h6-7H,2-5H2,1H3,(H2,11,12)(H,19,20,21);/q;+1/p-1/t6-,7+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 422.37 g/mol, XLogP of -5.49, 6 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'-(2-methoxy-2-oxoethyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 167432345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).