(6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H12BrN5O5S — CID 139720237

IUPAC(6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)CBr)C(=O)N2C(C(=O)O)=C(CN=[N+]=[N-])CS[C@@H]21
InChIInChI=1S/C11H12BrN5O5S/c1-22-11(15-6(18)2-12)9(21)17-7(8(19)20)5(3-14-16-13)4-23-10(11)17/h10H,2-4H2,1H3,(H,15,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyXQTLWAQQPXXSHK-MNOVXSKESA-N
MW406.22 g/mol
LogP0.40
Rot. Bonds6

About (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139720237) has the molecular formula C11H12BrN5O5S and a molecular weight of 406.22 g/mol. Its IUPAC name is (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID139720237
Molecular FormulaC11H12BrN5O5S
Molecular Weight406.22 g/mol
Exact Mass404.97
IUPAC Name(6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)CBr)C(=O)N2C(C(=O)O)=C(CN=[N+]=[N-])CS[C@@H]21
InChIInChI=1S/C11H12BrN5O5S/c1-22-11(15-6(18)2-12)9(21)17-7(8(19)20)5(3-14-16-13)4-23-10(11)17/h10H,2-4H2,1H3,(H,15,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyXQTLWAQQPXXSHK-MNOVXSKESA-N
XLogP0.40
TPSA144.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7S)-7-acetamido-3-(bromomethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54513330
(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13017845
(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540972
(6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56975691
(7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10484064
(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88818149
(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 141242706
3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 172762418
(6R)-7-acetamido-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70417615
(6R)-3-(carbamoylsulfanylmethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88738216
(6R,7R)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625582
(6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21308174

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139720237) is (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CBr)C(=O)N2C(C(=O)O)=C(CN=[N+]=[N-])CS[C@@H]21.
What is the InChIKey of (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XQTLWAQQPXXSHK-MNOVXSKESA-N. The full InChI is InChI=1S/C11H12BrN5O5S/c1-22-11(15-6(18)2-12)9(21)17-7(8(19)20)5(3-14-16-13)4-23-10(11)17/h10H,2-4H2,1H3,(H,15,18)(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 406.22 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-(azidomethyl)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139720237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).