(6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide

C17H19IN4O4S — CID 21129343

IUPAC(6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
SMILESCc1cc(C(N)=O)cc[n+]1C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1.I
InChIInChI=1S/C17H18N4O4S.HI/c1-9-7-10(14(19)22)4-6-20(9)5-2-3-11-8-26-16-12(18)15(23)21(16)13(11)17(24)25;/h2-4,6-7,12,16H,5,8,18H2,1H3,(H2-,19,22,24,25);1H/b3-2+;/t12-,16-;/m1./s1
InChIKeyBDOYJKDOYPBGFR-TVNYSHGCSA-N
MW502.33 g/mol
LogP-1.20
Rot. Bonds5

About (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide

(6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide (PubChem CID 21129343) has the molecular formula C17H19IN4O4S and a molecular weight of 502.33 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
PubChem CID21129343
Molecular FormulaC17H19IN4O4S
Molecular Weight502.33 g/mol
Exact Mass502.02
IUPAC Name(6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
SMILESCc1cc(C(N)=O)cc[n+]1C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1.I
InChIInChI=1S/C17H18N4O4S.HI/c1-9-7-10(14(19)22)4-6-20(9)5-2-3-11-8-26-16-12(18)15(23)21(16)13(11)17(24)25;/h2-4,6-7,12,16H,5,8,18H2,1H3,(H2-,19,22,24,25);1H/b3-2+;/t12-,16-;/m1./s1
InChIKeyBDOYJKDOYPBGFR-TVNYSHGCSA-N
XLogP-1.20
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?
The IUPAC name of (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide (CID 21129343) is (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide.
What is the SMILES notation for (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?
The canonical SMILES for (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide is Cc1cc(C(N)=O)cc[n+]1C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1.I.
What is the InChIKey of (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?
The InChIKey is BDOYJKDOYPBGFR-TVNYSHGCSA-N. The full InChI is InChI=1S/C17H18N4O4S.HI/c1-9-7-10(14(19)22)4-6-20(9)5-2-3-11-8-26-16-12(18)15(23)21(16)13(11)17(24)25;/h2-4,6-7,12,16H,5,8,18H2,1H3,(H2-,19,22,24,25);1H/b3-2+;/t12-,16-;/m1./s1.
What are the key properties of (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?
(6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide has a molecular weight of 502.33 g/mol, XLogP of -1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide is sourced from PubChem (CID 21129343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).