(5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H18N2O8S2 — CID 88738762

IUPAC(5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C14H18N2O8S2/c1-3-10(17)15-4-5-25-9-6-8-11(7(2)24-26(21,22)23)13(18)16(8)12(9)14(19)20/h4-5,7-8,11H,3,6H2,1-2H3,(H,15,17)(H,19,20)(H,21,22,23)/b5-4+/t7-,8+,11-/m0/s1
InChIKeyWRYXHINLWZFYBS-RMPFNZLWSA-N
MW406.44 g/mol
LogP0.45
Rot. Bonds8

About (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88738762) has the molecular formula C14H18N2O8S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88738762
Molecular FormulaC14H18N2O8S2
Molecular Weight406.44 g/mol
Exact Mass406.05
IUPAC Name(5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C14H18N2O8S2/c1-3-10(17)15-4-5-25-9-6-8-11(7(2)24-26(21,22)23)13(18)16(8)12(9)14(19)20/h4-5,7-8,11H,3,6H2,1-2H3,(H,15,17)(H,19,20)(H,21,22,23)/b5-4+/t7-,8+,11-/m0/s1
InChIKeyWRYXHINLWZFYBS-RMPFNZLWSA-N
XLogP0.45
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-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

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88738762) is (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1.
What is the InChIKey of (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WRYXHINLWZFYBS-RMPFNZLWSA-N. The full InChI is InChI=1S/C14H18N2O8S2/c1-3-10(17)15-4-5-25-9-6-8-11(7(2)24-26(21,22)23)13(18)16(8)12(9)14(19)20/h4-5,7-8,11H,3,6H2,1-2H3,(H,15,17)(H,19,20)(H,21,22,23)/b5-4+/t7-,8+,11-/m0/s1.
What are the key properties of (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-7-oxo-3-[(E)-2-(propanoylamino)ethenyl]sulfanyl-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88738762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).