2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate

C16H18N4O5S2 — CID 139633382

IUPAC2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate
SMILESCC(C)(C)C(=O)OOC(=O)C1=C(/C=C\c2csnn2)CS[C@@H]2C(N)C(=O)N12
InChIInChI=1S/C16H18N4O5S2/c1-16(2,3)15(23)25-24-14(22)11-8(4-5-9-7-27-19-18-9)6-26-13-10(17)12(21)20(11)13/h4-5,7,10,13H,6,17H2,1-3H3/b5-4-/t10?,13-/m1/s1
InChIKeyNQXLKOWMSSOHJX-UTIFESJRSA-N
MW410.48 g/mol
LogP1.10
Rot. Bonds3

About 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate

2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate (PubChem CID 139633382) has the molecular formula C16H18N4O5S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate
PubChem CID139633382
Molecular FormulaC16H18N4O5S2
Molecular Weight410.48 g/mol
Exact Mass410.07
IUPAC Name2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate
SMILESCC(C)(C)C(=O)OOC(=O)C1=C(/C=C\c2csnn2)CS[C@@H]2C(N)C(=O)N12
InChIInChI=1S/C16H18N4O5S2/c1-16(2,3)15(23)25-24-14(22)11-8(4-5-9-7-27-19-18-9)6-26-13-10(17)12(21)20(11)13/h4-5,7,10,13H,6,17H2,1-3H3/b5-4-/t10?,13-/m1/s1
InChIKeyNQXLKOWMSSOHJX-UTIFESJRSA-N
XLogP1.10
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate with MolForge

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Related Compounds

tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
formyl (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88625613
benzhydryl (6R)-7-amino-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388221
(6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800941
(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57043875
(6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-methylpropan-2-amine
CID 70191510
(6R,7R)-7-amino-3-[(Z)-4-carbamoyloxybut-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139643831
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
7-amino-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20715307
(6S,7R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70426021
(6S)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 66916155

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate?
The IUPAC name of 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate (CID 139633382) is 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate.
What is the SMILES notation for 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate?
The canonical SMILES for 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate is CC(C)(C)C(=O)OOC(=O)C1=C(/C=C\c2csnn2)CS[C@@H]2C(N)C(=O)N12.
What is the InChIKey of 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate?
The InChIKey is NQXLKOWMSSOHJX-UTIFESJRSA-N. The full InChI is InChI=1S/C16H18N4O5S2/c1-16(2,3)15(23)25-24-14(22)11-8(4-5-9-7-27-19-18-9)6-26-13-10(17)12(21)20(11)13/h4-5,7,10,13H,6,17H2,1-3H3/b5-4-/t10?,13-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate?
2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate has a molecular weight of 410.48 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl (6R)-7-amino-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate is sourced from PubChem (CID 139633382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).