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

C22H19N3O5 — CID 10408991

IUPAC(5R,6S)-3-(4-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)c1cc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc2c1oc1ccccc12
InChIInChI=1S/C22H19N3O5/c1-9(26)17-15-8-12(18(22(28)29)25(15)21(17)27)10-6-13-11-4-2-3-5-16(11)30-19(13)14(7-10)20(23)24/h2-7,9,15,17,26H,8H2,1H3,(H3,23,24)(H,28,29)/t9-,15-,17-/m1/s1
InChIKeyBPYZIPMNBWTDMA-SWXJFYGISA-N
MW405.41 g/mol
LogP2.28
Rot. Bonds4

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

(5R,6S)-3-(4-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10408991) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (5R,6S)-3-(4-carbamimidoyldibenzofuran-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-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10408991
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(5R,6S)-3-(4-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)c1cc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc2c1oc1ccccc12
InChIInChI=1S/C22H19N3O5/c1-9(26)17-15-8-12(18(22(28)29)25(15)21(17)27)10-6-13-11-4-2-3-5-16(11)30-19(13)14(7-10)20(23)24/h2-7,9,15,17,26H,8H2,1H3,(H3,23,24)(H,28,29)/t9-,15-,17-/m1/s1
InChIKeyBPYZIPMNBWTDMA-SWXJFYGISA-N
XLogP2.28
TPSA140.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(4-carbamimidoyldibenzofuran-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-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10408991) is (5R,6S)-3-(4-carbamimidoyldibenzofuran-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-carbamimidoyldibenzofuran-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-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\N)c1cc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc2c1oc1ccccc12.
What is the InChIKey of (5R,6S)-3-(4-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BPYZIPMNBWTDMA-SWXJFYGISA-N. The full InChI is InChI=1S/C22H19N3O5/c1-9(26)17-15-8-12(18(22(28)29)25(15)21(17)27)10-6-13-11-4-2-3-5-16(11)30-19(13)14(7-10)20(23)24/h2-7,9,15,17,26H,8H2,1H3,(H3,23,24)(H,28,29)/t9-,15-,17-/m1/s1.
What are the key properties of (5R,6S)-3-(4-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(4-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 405.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(4-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10408991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).