(6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23BrN2O6S — CID 23637887

About (6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 23637887) has the molecular formula C22H23BrN2O6S and a molecular weight of 523.41 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 23637887
• Molecular Formula: C22H23BrN2O6S
• Molecular Weight: 523.41 g/mol
• Exact Mass: 522.05
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-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)C3(c4cccc(Br)c4)CCCC3)[C@H]2SC1
• InChI: InChI=1S/C22H23BrN2O6S/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(7-2-3-8-22)14-5-4-6-15(23)9-14/h4-6,9,16,19H,2-3,7-8,10-11H2,1H3,(H,24,30)(H,28,29)/t16-,19+/m0/s1
• InChIKey: VUFLJRPGCOMYPI-QFBILLFUSA-N
• XLogP: 2.56
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 23637887) is (6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-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)C3(c4cccc(Br)c4)CCCC3)[C@H]2SC1.

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

The InChIKey is VUFLJRPGCOMYPI-QFBILLFUSA-N. The full InChI is InChI=1S/C22H23BrN2O6S/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(7-2-3-8-22)14-5-4-6-15(23)9-14/h4-6,9,16,19H,2-3,7-8,10-11H2,1H3,(H,24,30)(H,28,29)/t16-,19+/m0/s1.

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

(6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 523.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 23637887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).