(5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H18N2O6 — CID 10319133

IUPAC(5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C(N)=O)c4oc5ccccc5c4c3)C[C@H]12
InChIInChI=1S/C22H18N2O6/c1-9(25)17-15-8-12(18(22(28)29)24(15)21(17)27)10-6-13-11-4-2-3-5-16(11)30-19(13)14(7-10)20(23)26/h2-7,9,15,17,25H,8H2,1H3,(H2,23,26)(H,28,29)/t9-,15-,17-/m1/s1
InChIKeyNRKYQLCFIPIOPK-SWXJFYGISA-N
MW406.39 g/mol
LogP2.09
Rot. Bonds4

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

(5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10319133) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10319133
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C(N)=O)c4oc5ccccc5c4c3)C[C@H]12
InChIInChI=1S/C22H18N2O6/c1-9(25)17-15-8-12(18(22(28)29)24(15)21(17)27)10-6-13-11-4-2-3-5-16(11)30-19(13)14(7-10)20(23)26/h2-7,9,15,17,25H,8H2,1H3,(H2,23,26)(H,28,29)/t9-,15-,17-/m1/s1
InChIKeyNRKYQLCFIPIOPK-SWXJFYGISA-N
XLogP2.09
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-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)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10319133) is (5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-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(c3cc(C(N)=O)c4oc5ccccc5c4c3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NRKYQLCFIPIOPK-SWXJFYGISA-N. The full InChI is InChI=1S/C22H18N2O6/c1-9(25)17-15-8-12(18(22(28)29)24(15)21(17)27)10-6-13-11-4-2-3-5-16(11)30-19(13)14(7-10)20(23)26/h2-7,9,15,17,25H,8H2,1H3,(H2,23,26)(H,28,29)/t9-,15-,17-/m1/s1.
What are the key properties of (5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 406.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(4-carbamoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10319133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).