(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

C13H15BrN4O8S — CID 173389334

IUPAC(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
SMILESNC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(N=O)=C(O)CBr)C(=O)N2C1
InChIInChI=1S/C13H15BrN4O8S/c14-1-5(19)6(17-25)8(20)16-7-9(21)18-2-13(11(22)23,3-26-12(15)24)4-27-10(7)18/h7,10,19H,1-4H2,(H2,15,24)(H,16,20)(H,22,23)/t7?,10-,13?/m1/s1
InChIKeyVAYLWGRNAOETGB-OILJVLCYSA-N
MW467.25 g/mol
LogP-0.52
Rot. Bonds7

About (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

(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 (PubChem CID 173389334) has the molecular formula C13H15BrN4O8S and a molecular weight of 467.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173389334
Molecular FormulaC13H15BrN4O8S
Molecular Weight467.25 g/mol
Exact Mass465.98
IUPAC Name(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
SMILESNC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(N=O)=C(O)CBr)C(=O)N2C1
InChIInChI=1S/C13H15BrN4O8S/c14-1-5(19)6(17-25)8(20)16-7-9(21)18-2-13(11(22)23,3-26-12(15)24)4-27-10(7)18/h7,10,19H,1-4H2,(H2,15,24)(H,16,20)(H,22,23)/t7?,10-,13?/m1/s1
InChIKeyVAYLWGRNAOETGB-OILJVLCYSA-N
XLogP-0.52
TPSA188.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70603860
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88706459
(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88606961
(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
(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(4-methylphenyl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88691652
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67894782
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173108910
(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88690923
(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67859820
(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)OCC1(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-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is VAYLWGRNAOETGB-OILJVLCYSA-N. The full InChI is InChI=1S/C13H15BrN4O8S/c14-1-5(19)6(17-25)8(20)16-7-9(21)18-2-13(11(22)23,3-26-12(15)24)4-27-10(7)18/h7,10,19H,1-4H2,(H2,15,24)(H,16,20)(H,22,23)/t7?,10-,13?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.25 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173389334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).