prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H23N3O5 — CID 58844250

About prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844250) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844250
• Molecular Formula: C24H23N3O5
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.16
• IUPAC Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(c2ccc(NC(=O)c3cccnc3)cc2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C24H23N3O5/c1-3-11-32-24(31)21-18(12-19-20(14(2)28)23(30)27(19)21)15-6-8-17(9-7-15)26-22(29)16-5-4-10-25-13-16/h3-10,13-14,19-20,28H,1,11-12H2,2H3,(H,26,29)/t14-,19-,20-/m1/s1
• InChIKey: BLFMYHHFRNQMSL-JSNMRZPZSA-N
• XLogP: 2.39
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844250) is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc(NC(=O)c3cccnc3)cc2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is BLFMYHHFRNQMSL-JSNMRZPZSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-3-11-32-24(31)21-18(12-19-20(14(2)28)23(30)27(19)21)15-6-8-17(9-7-15)26-22(29)16-5-4-10-25-13-16/h3-10,13-14,19-20,28H,1,11-12H2,2H3,(H,26,29)/t14-,19-,20-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).