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

C22H21N3O5 — CID 58844177

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(CC(=O)Nc4ccncc4)c3)C[C@H]12
InChIInChI=1S/C22H21N3O5/c1-12(26)19-17-11-16(20(22(29)30)25(17)21(19)28)14-4-2-3-13(9-14)10-18(27)24-15-5-7-23-8-6-15/h2-9,12,17,19,26H,10-11H2,1H3,(H,29,30)(H,23,24,27)/t12-,17-,19-/m1/s1
InChIKeyLJBMYPYRPQOFHR-QHLBDZCJSA-N
MW407.43 g/mol
LogP1.67
Rot. Bonds6

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]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]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844177) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]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]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844177
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(CC(=O)Nc4ccncc4)c3)C[C@H]12
InChIInChI=1S/C22H21N3O5/c1-12(26)19-17-11-16(20(22(29)30)25(17)21(19)28)14-4-2-3-13(9-14)10-18(27)24-15-5-7-23-8-6-15/h2-9,12,17,19,26H,10-11H2,1H3,(H,29,30)(H,23,24,27)/t12-,17-,19-/m1/s1
InChIKeyLJBMYPYRPQOFHR-QHLBDZCJSA-N
XLogP1.67
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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]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]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844177) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]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]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]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(CC(=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]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LJBMYPYRPQOFHR-QHLBDZCJSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-12(26)19-17-11-16(20(22(29)30)25(17)21(19)28)14-4-2-3-13(9-14)10-18(27)24-15-5-7-23-8-6-15/h2-9,12,17,19,26H,10-11H2,1H3,(H,29,30)(H,23,24,27)/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]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]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).