(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H25N5O8S2 — CID 54083018

About (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54083018) has the molecular formula C24H25N5O8S2 and a molecular weight of 575.63 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54083018
• Molecular Formula: C24H25N5O8S2
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.11
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NS(=O)(=O)NCc3cccnc3)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C24H25N5O8S2/c1-14(30)37-12-17-13-38-23-19(22(32)29(23)20(17)24(33)34)27-21(31)18(16-7-3-2-4-8-16)28-39(35,36)26-11-15-6-5-9-25-10-15/h2-10,18-19,23,26,28H,11-13H2,1H3,(H,27,31)(H,33,34)/t18?,19-,23-/m1/s1
• InChIKey: MOLMYTGIDJCZBP-DLCOBIQGSA-N
• XLogP: 0.05
• TPSA: 184.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54083018) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NS(=O)(=O)NCc3cccnc3)c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MOLMYTGIDJCZBP-DLCOBIQGSA-N. The full InChI is InChI=1S/C24H25N5O8S2/c1-14(30)37-12-17-13-38-23-19(22(32)29(23)20(17)24(33)34)27-21(31)18(16-7-3-2-4-8-16)28-39(35,36)26-11-15-6-5-9-25-10-15/h2-10,18-19,23,26,28H,11-13H2,1H3,(H,27,31)(H,33,34)/t18?,19-,23-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 575.63 g/mol, XLogP of 0.05, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-(pyridin-3-ylmethylsulfamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54083018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).