benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C24H22N2O6S — CID 88843256

IUPACbenzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(=O)CC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(=O)CS[C@@H]12
InChIInChI=1S/C24H22N2O6S/c1-14(27)12-18(29)25-19-22(30)26-20(17(28)13-33-23(19)26)24(31)32-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19-21,23H,12-13H2,1H3,(H,25,29)/t19-,20-,23+/m1/s1
InChIKeyWDHWYEBEYXOWFX-VIZSFHNOSA-N
MW466.52 g/mol
LogP1.64
Rot. Bonds7

About benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 88843256) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID88843256
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Namebenzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(=O)CC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(=O)CS[C@@H]12
InChIInChI=1S/C24H22N2O6S/c1-14(27)12-18(29)25-19-22(30)26-20(17(28)13-33-23(19)26)24(31)32-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19-21,23H,12-13H2,1H3,(H,25,29)/t19-,20-,23+/m1/s1
InChIKeyWDHWYEBEYXOWFX-VIZSFHNOSA-N
XLogP1.64
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 57136407
benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70524288
benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 90999357
benzhydryl (2R,3S,6S,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 93077278
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 57220147
benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70523946
benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70617747
2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54316830
benzhydryl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 69010909
benzhydryl (6S)-3-carbonochloridoyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 54377522
benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70636341

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 88843256) is benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(=O)CC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(=O)CS[C@@H]12.
What is the InChIKey of benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is WDHWYEBEYXOWFX-VIZSFHNOSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-14(27)12-18(29)25-19-22(30)26-20(17(28)13-33-23(19)26)24(31)32-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19-21,23H,12-13H2,1H3,(H,25,29)/t19-,20-,23+/m1/s1.
What are the key properties of benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 88843256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).