(6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C28H24N2O6S2 — CID 67657576

About (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67657576) has the molecular formula C28H24N2O6S2 and a molecular weight of 548.64 g/mol. Its IUPAC name is (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67657576
• Molecular Formula: C28H24N2O6S2
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.11
• IUPAC Name: (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccc4c(c3)oc3cc(CO)ccc34)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C28H24N2O6S2/c31-13-17-6-8-19-20-9-7-18(12-22(20)36-21(19)10-17)38-28(27(34)35)14-30-25(33)24(26(30)37-15-28)29-23(32)11-16-4-2-1-3-5-16/h1-10,12,24,26,31H,11,13-15H2,(H,29,32)(H,34,35)/t24-,26-,28?/m1/s1
• InChIKey: GVEWGNFRUXANQE-KKNNRGCWSA-N
• XLogP: 3.64
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67657576) is (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccc4c(c3)oc3cc(CO)ccc34)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is GVEWGNFRUXANQE-KKNNRGCWSA-N. The full InChI is InChI=1S/C28H24N2O6S2/c31-13-17-6-8-19-20-9-7-18(12-22(20)36-21(19)10-17)38-28(27(34)35)14-30-25(33)24(26(30)37-15-28)29-23(32)11-16-4-2-1-3-5-16/h1-10,12,24,26,31H,11,13-15H2,(H,29,32)(H,34,35)/t24-,26-,28?/m1/s1.

What are the key properties of (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 548.64 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67657576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).