(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H20N2O6S — CID 67829369

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc(C[n+]4ccccc4)cc3)S[C@H]12
InChIInChI=1S/C22H20N2O6S/c1-13(25)17-19(26)24-18(21(27)28)16(31-20(17)24)12-30-22(29)15-7-5-14(6-8-15)11-23-9-3-2-4-10-23/h2-10,13,17,20,25H,11-12H2,1H3/t13-,17+,20-/m1/s1
InChIKeyAJZJTGJKIBRWRB-ASUYLVSUSA-N
MW440.48 g/mol
LogP0.05
Rot. Bonds7

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67829369) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID67829369
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc(C[n+]4ccccc4)cc3)S[C@H]12
InChIInChI=1S/C22H20N2O6S/c1-13(25)17-19(26)24-18(21(27)28)16(31-20(17)24)12-30-22(29)15-7-5-14(6-8-15)11-23-9-3-2-4-10-23/h2-10,13,17,20,25H,11-12H2,1H3/t13-,17+,20-/m1/s1
InChIKeyAJZJTGJKIBRWRB-ASUYLVSUSA-N
XLogP0.05
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67829369) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc(C[n+]4ccccc4)cc3)S[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AJZJTGJKIBRWRB-ASUYLVSUSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-13(25)17-19(26)24-18(21(27)28)16(31-20(17)24)12-30-22(29)15-7-5-14(6-8-15)11-23-9-3-2-4-10-23/h2-10,13,17,20,25H,11-12H2,1H3/t13-,17+,20-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67829369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).