(6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N6O6S+ — CID 143301302

IUPAC(6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3ccc(-c4cc(C(=O)NCC(=O)O)[nH]n4)cc3)CS[C@H]12
InChIInChI=1S/C21H20N6O6S/c22-16-19(31)27-17(21(32)33)12(10-34-20(16)27)2-1-5-26-6-3-11(4-7-26)13-8-14(25-24-13)18(30)23-9-15(28)29/h1-4,6-8,16,20H,5,9-10,22H2,(H3,23,28,29,30,32,33)/p+1/b2-1+/t16?,20-/m1/s1
InChIKeyJKHFMUQJAOCFOT-REAMINDHSA-O
MW485.50 g/mol
LogP-0.68
Rot. Bonds8

About (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 143301302) has the molecular formula C21H21N6O6S+ and a molecular weight of 485.50 g/mol. Its IUPAC name is (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID143301302
Molecular FormulaC21H21N6O6S+
Molecular Weight485.50 g/mol
Exact Mass485.12
IUPAC Name(6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3ccc(-c4cc(C(=O)NCC(=O)O)[nH]n4)cc3)CS[C@H]12
InChIInChI=1S/C21H20N6O6S/c22-16-19(31)27-17(21(32)33)12(10-34-20(16)27)2-1-5-26-6-3-11(4-7-26)13-8-14(25-24-13)18(30)23-9-15(28)29/h1-4,6-8,16,20H,5,9-10,22H2,(H3,23,28,29,30,32,33)/p+1/b2-1+/t16?,20-/m1/s1
InChIKeyJKHFMUQJAOCFOT-REAMINDHSA-O
XLogP-0.68
TPSA182.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 143301302) is (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3ccc(-c4cc(C(=O)NCC(=O)O)[nH]n4)cc3)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JKHFMUQJAOCFOT-REAMINDHSA-O. The full InChI is InChI=1S/C21H20N6O6S/c22-16-19(31)27-17(21(32)33)12(10-34-20(16)27)2-1-5-26-6-3-11(4-7-26)13-8-14(25-24-13)18(30)23-9-15(28)29/h1-4,6-8,16,20H,5,9-10,22H2,(H3,23,28,29,30,32,33)/p+1/b2-1+/t16?,20-/m1/s1.
What are the key properties of (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of -0.68, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(E)-3-[4-[5-(carboxymethylcarbamoyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 143301302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).