(6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H23N7O5S — CID 88707377

IUPAC(6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(C)c3)CS[C@H]12)c1nccc(N)n1
InChIInChI=1S/C22H23N7O5S/c1-3-34-27-15(18-24-7-6-14(23)25-18)19(30)26-16-20(31)29-17(22(32)33)13(11-35-21(16)29)10-28-8-4-5-12(2)9-28/h4-9,16,21H,3,10-11H2,1-2H3,(H3-,23,24,25,26,30,32,33)/b27-15+/t16?,21-/m1/s1
InChIKeyCXCTZAPTSCCDEE-YFLVBUCTSA-N
MW497.54 g/mol
LogP-1.50
Rot. Bonds8

About (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88707377) has the molecular formula C22H23N7O5S and a molecular weight of 497.54 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88707377
Molecular FormulaC22H23N7O5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC Name(6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(C)c3)CS[C@H]12)c1nccc(N)n1
InChIInChI=1S/C22H23N7O5S/c1-3-34-27-15(18-24-7-6-14(23)25-18)19(30)26-16-20(31)29-17(22(32)33)13(11-35-21(16)29)10-28-8-4-5-12(2)9-28/h4-9,16,21H,3,10-11H2,1-2H3,(H3-,23,24,25,26,30,32,33)/b27-15+/t16?,21-/m1/s1
InChIKeyCXCTZAPTSCCDEE-YFLVBUCTSA-N
XLogP-1.50
TPSA166.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154417636
(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54413043
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154417637
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88716836
(6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713125
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88693319
(6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713124
(6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54233471
(6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88633056
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(3-chloropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154417794
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[3-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88767903
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(4-carboxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154417634

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88707377) is (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(C)c3)CS[C@H]12)c1nccc(N)n1.
What is the InChIKey of (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CXCTZAPTSCCDEE-YFLVBUCTSA-N. The full InChI is InChI=1S/C22H23N7O5S/c1-3-34-27-15(18-24-7-6-14(23)25-18)19(30)26-16-20(31)29-17(22(32)33)13(11-35-21(16)29)10-28-8-4-5-12(2)9-28/h4-9,16,21H,3,10-11H2,1-2H3,(H3-,23,24,25,26,30,32,33)/b27-15+/t16?,21-/m1/s1.
What are the key properties of (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 497.54 g/mol, XLogP of -1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88707377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).