bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C18H24N6O10S — CID 142767167

IUPACbis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCOCC1=CC(C(N)=O)N2CC1N(OS(=O)(=O)ON1C(=O)N3CC1C(COC)=CC3C(N)=O)C2=O
InChIInChI=1S/C18H24N6O10S/c1-31-7-9-3-11(15(19)25)21-5-13(9)23(17(21)27)33-35(29,30)34-24-14-6-22(18(24)28)12(16(20)26)4-10(14)8-32-2/h3-4,11-14H,5-8H2,1-2H3,(H2,19,25)(H2,20,26)
InChIKeyCHUBOROWWFBINQ-UHFFFAOYSA-N
MW516.49 g/mol
LogP-2.81
Rot. Bonds10

About bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 142767167) has the molecular formula C18H24N6O10S and a molecular weight of 516.49 g/mol. Its IUPAC name is bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namebis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID142767167
Molecular FormulaC18H24N6O10S
Molecular Weight516.49 g/mol
Exact Mass516.13
IUPAC Namebis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCOCC1=CC(C(N)=O)N2CC1N(OS(=O)(=O)ON1C(=O)N3CC1C(COC)=CC3C(N)=O)C2=O
InChIInChI=1S/C18H24N6O10S/c1-31-7-9-3-11(15(19)25)21-5-13(9)23(17(21)27)33-35(29,30)34-24-14-6-22(18(24)28)12(16(20)26)4-10(14)8-32-2/h3-4,11-14H,5-8H2,1-2H3,(H2,19,25)(H2,20,26)
InChIKeyCHUBOROWWFBINQ-UHFFFAOYSA-N
XLogP-2.81
TPSA204.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 5-2.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate with MolForge

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Related Compounds

sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767738
bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767177
CID 172717444
CID 172717444
ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate
CID 134348097
bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767170
bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767182
sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767896
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71765689
[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182
bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135376195
[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172676096

Frequently Asked Questions

What is the IUPAC name of bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 142767167) is bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is COCC1=CC(C(N)=O)N2CC1N(OS(=O)(=O)ON1C(=O)N3CC1C(COC)=CC3C(N)=O)C2=O.
What is the InChIKey of bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is CHUBOROWWFBINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O10S/c1-31-7-9-3-11(15(19)25)21-5-13(9)23(17(21)27)33-35(29,30)34-24-14-6-22(18(24)28)12(16(20)26)4-10(14)8-32-2/h3-4,11-14H,5-8H2,1-2H3,(H2,19,25)(H2,20,26).
What are the key properties of bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 516.49 g/mol, XLogP of -2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 142767167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).