N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium

C31H61N5O9S — CID 118073858

IUPACN-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium
SMILESCC(C)(C)C(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C15H26N4O9S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-15(2,3)11(16-13(21)22)6-7-27-17-12(20)10-5-4-9-8-18(10)14(23)19(9)28-29(24,25)26/h5-16H2,1-4H3;9-11,16H,4-8H2,1-3H3,(H,17,20)(H,21,22)(H,24,25,26)/q+1;/p-1/t;9-,10+,11?/m.1/s1
InChIKeyHWHOJGNZEVMYEH-FKPDCJQKSA-M
MW679.92 g/mol
LogP3.78
Rot. Bonds20

About N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium

N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium (PubChem CID 118073858) has the molecular formula C31H61N5O9S and a molecular weight of 679.92 g/mol. Its IUPAC name is N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium.

Molecular Properties

Compound NameN-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium
PubChem CID118073858
Molecular FormulaC31H61N5O9S
Molecular Weight679.92 g/mol
Exact Mass679.42
IUPAC NameN-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium
SMILESCC(C)(C)C(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C15H26N4O9S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-15(2,3)11(16-13(21)22)6-7-27-17-12(20)10-5-4-9-8-18(10)14(23)19(9)28-29(24,25)26/h5-16H2,1-4H3;9-11,16H,4-8H2,1-3H3,(H,17,20)(H,21,22)(H,24,25,26)/q+1;/p-1/t;9-,10+,11?/m.1/s1
InChIKeyHWHOJGNZEVMYEH-FKPDCJQKSA-M
XLogP3.78
TPSA177.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.92
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium with MolForge

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Related Compounds

tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate
CID 118073923
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
[(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 121486574
[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320659
3,3-dimethylbutyl-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid
CID 118073928
[(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 146681311
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
CID 166047218
CID 166047218
CID 161036742
CID 161036742
[2-[2-(5-aminotetrazol-1-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 129117422
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549

Frequently Asked Questions

What is the IUPAC name of N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium?
The IUPAC name of N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium (CID 118073858) is N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium.
What is the SMILES notation for N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium?
The canonical SMILES for N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium is CC(C)(C)C(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium?
The InChIKey is HWHOJGNZEVMYEH-FKPDCJQKSA-M. The full InChI is InChI=1S/C16H36N.C15H26N4O9S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-15(2,3)11(16-13(21)22)6-7-27-17-12(20)10-5-4-9-8-18(10)14(23)19(9)28-29(24,25)26/h5-16H2,1-4H3;9-11,16H,4-8H2,1-3H3,(H,17,20)(H,21,22)(H,24,25,26)/q+1;/p-1/t;9-,10+,11?/m.1/s1.
What are the key properties of N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium?
N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium has a molecular weight of 679.92 g/mol, XLogP of 3.78, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium is sourced from PubChem (CID 118073858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).