(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C12H14BrN3O6S — CID 173389336

IUPAC(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(N=O)=C(O)CBr)C(=O)N2C1
InChIInChI=1S/C12H14BrN3O6S/c1-12(11(20)21)3-16-9(19)7(10(16)23-4-12)14-8(18)6(15-22)5(17)2-13/h7,10,17H,2-4H2,1H3,(H,14,18)(H,20,21)/t7?,10-,12?/m1/s1
InChIKeyVNPVIMXNOFARDV-VPHNTROTSA-N
MW408.23 g/mol
LogP0.41
Rot. Bonds5

About (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173389336) has the molecular formula C12H14BrN3O6S and a molecular weight of 408.23 g/mol. Its IUPAC name is (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID173389336
Molecular FormulaC12H14BrN3O6S
Molecular Weight408.23 g/mol
Exact Mass406.98
IUPAC Name(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(N=O)=C(O)CBr)C(=O)N2C1
InChIInChI=1S/C12H14BrN3O6S/c1-12(11(20)21)3-16-9(19)7(10(16)23-4-12)14-8(18)6(15-22)5(17)2-13/h7,10,17H,2-4H2,1H3,(H,14,18)(H,20,21)/t7?,10-,12?/m1/s1
InChIKeyVNPVIMXNOFARDV-VPHNTROTSA-N
XLogP0.41
TPSA136.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389334
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70597250
(6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420686
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173406471
(4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide
CID 68628081
benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173395206
methylsulfanylmethyl (6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70361136
(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
(6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173423105
(6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173418866
(6R,7R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173400727
(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88606961

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173389336) is (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC1(C(=O)O)CS[C@@H]2C(NC(=O)C(N=O)=C(O)CBr)C(=O)N2C1.
What is the InChIKey of (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is VNPVIMXNOFARDV-VPHNTROTSA-N. The full InChI is InChI=1S/C12H14BrN3O6S/c1-12(11(20)21)3-16-9(19)7(10(16)23-4-12)14-8(18)6(15-22)5(17)2-13/h7,10,17H,2-4H2,1H3,(H,14,18)(H,20,21)/t7?,10-,12?/m1/s1.
What are the key properties of (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 408.23 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173389336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).