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

C22H22N4O5 — CID 58844371

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethyl]amino]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)ethyl]amino]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844371) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethyl]amino]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)ethyl]amino]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58844371
• Molecular Formula: C22H22N4O5
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.16
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethyl]amino]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(NCC(=O)Nc4ccncc4)c3)C[C@H]12
• InChI: InChI=1S/C22H22N4O5/c1-12(27)19-17-10-16(20(22(30)31)26(17)21(19)29)13-3-2-4-15(9-13)24-11-18(28)25-14-5-7-23-8-6-14/h2-9,12,17,19,24,27H,10-11H2,1H3,(H,30,31)(H,23,25,28)/t12-,17-,19-/m1/s1
• InChIKey: AFDBKPNEJLWITR-QHLBDZCJSA-N
• XLogP: 1.54
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
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)ethyl]amino]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)ethyl]amino]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844371) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethyl]amino]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)ethyl]amino]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)ethyl]amino]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(NCC(=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)ethyl]amino]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is AFDBKPNEJLWITR-QHLBDZCJSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-12(27)19-17-10-16(20(22(30)31)26(17)21(19)29)13-3-2-4-15(9-13)24-11-18(28)25-14-5-7-23-8-6-14/h2-9,12,17,19,24,27H,10-11H2,1H3,(H,30,31)(H,23,25,28)/t12-,17-,19-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[[2-oxo-2-(pyridin-4-ylamino)ethyl]amino]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)ethyl]amino]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 422.44 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 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)ethyl]amino]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).