(2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

C11H18N4O5S — CID 134352740

IUPAC(2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESCC1=C[C@@H]2CN(C(=O)N2O)[C@@H]1C(=O)NCCCS(N)(=O)=O
InChIInChI=1S/C11H18N4O5S/c1-7-5-8-6-14(11(17)15(8)18)9(7)10(16)13-3-2-4-21(12,19)20/h5,8-9,18H,2-4,6H2,1H3,(H,13,16)(H2,12,19,20)/t8-,9+/m1/s1
InChIKeyXXRFBEQLQLPSIW-BDAKNGLRSA-N
MW318.36 g/mol
LogP-1.39
Rot. Bonds5

About (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

(2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (PubChem CID 134352740) has the molecular formula C11H18N4O5S and a molecular weight of 318.36 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
PubChem CID134352740
Molecular FormulaC11H18N4O5S
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name(2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESCC1=C[C@@H]2CN(C(=O)N2O)[C@@H]1C(=O)NCCCS(N)(=O)=O
InChIInChI=1S/C11H18N4O5S/c1-7-5-8-6-14(11(17)15(8)18)9(7)10(16)13-3-2-4-21(12,19)20/h5,8-9,18H,2-4,6H2,1H3,(H,13,16)(H2,12,19,20)/t8-,9+/m1/s1
InChIKeyXXRFBEQLQLPSIW-BDAKNGLRSA-N
XLogP-1.39
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 161090030
sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172692950
(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 155922452
hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 162644143
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150842831
[(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 172807597
[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 148647921
2-(3-sulfamoylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 113361074
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-oxopyrrolidin-2-yl)ethylcarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134348007
[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150771071
(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896423
(1S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 94188090

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The IUPAC name of (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (CID 134352740) is (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The canonical SMILES for (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is CC1=C[C@@H]2CN(C(=O)N2O)[C@@H]1C(=O)NCCCS(N)(=O)=O.
What is the InChIKey of (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The InChIKey is XXRFBEQLQLPSIW-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18N4O5S/c1-7-5-8-6-14(11(17)15(8)18)9(7)10(16)13-3-2-4-21(12,19)20/h5,8-9,18H,2-4,6H2,1H3,(H,13,16)(H2,12,19,20)/t8-,9+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
(2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide has a molecular weight of 318.36 g/mol, XLogP of -1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is sourced from PubChem (CID 134352740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).