(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H23N3O6 — CID 58844736

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844736) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58844736
• Molecular Formula: C23H23N3O6
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.16
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(COCC(=O)Nc4ccncc4)c3)C[C@H]12
• InChI: InChI=1S/C23H23N3O6/c1-13(27)20-18-10-17(21(23(30)31)26(18)22(20)29)15-4-2-3-14(9-15)11-32-12-19(28)25-16-5-7-24-8-6-16/h2-9,13,18,20,27H,10-12H2,1H3,(H,30,31)(H,24,25,28)/t13-,18-,20-/m1/s1
• InChIKey: DGOROOHTNMADFL-CFSSXQINSA-N
• XLogP: 1.64
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844736) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(COCC(=O)Nc4ccncc4)c3)C[C@H]12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is DGOROOHTNMADFL-CFSSXQINSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-13(27)20-18-10-17(21(23(30)31)26(18)22(20)29)15-4-2-3-14(9-15)11-32-12-19(28)25-16-5-7-24-8-6-16/h2-9,13,18,20,27H,10-12H2,1H3,(H,30,31)(H,24,25,28)/t13-,18-,20-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethoxy]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).