(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H20N4O5 — CID 58844700

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844700) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)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-[4-(1H-pyrrol-2-ylcarbamoylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58844700
• Molecular Formula: C20H20N4O5
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.14
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)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(c3ccc(NC(=O)Nc4ccc[nH]4)cc3)C[C@H]12
• InChI: InChI=1S/C20H20N4O5/c1-10(25)16-14-9-13(17(19(27)28)24(14)18(16)26)11-4-6-12(7-5-11)22-20(29)23-15-3-2-8-21-15/h2-8,10,14,16,21,25H,9H2,1H3,(H,27,28)(H2,22,23,29)/t10-,14-,16-/m1/s1
• InChIKey: LGEVLZPBGHUQJW-QSGSBWRWSA-N
• XLogP: 2.07
• TPSA: 134.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)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-[4-(1H-pyrrol-2-ylcarbamoylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844700) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)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-[4-(1H-pyrrol-2-ylcarbamoylamino)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-[4-(1H-pyrrol-2-ylcarbamoylamino)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(c3ccc(NC(=O)Nc4ccc[nH]4)cc3)C[C@H]12.

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

The InChIKey is LGEVLZPBGHUQJW-QSGSBWRWSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-10(25)16-14-9-13(17(19(27)28)24(14)18(16)26)11-4-6-12(7-5-11)22-20(29)23-15-3-2-8-21-15/h2-8,10,14,16,21,25H,9H2,1H3,(H,27,28)(H2,22,23,29)/t10-,14-,16-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).