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

C21H28N4O7S — CID 22790686

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

(6R,7R)-3-(acetyloxymethyl)-7-(dipropylamino)-7-[[2-(1,3-oxazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22790686) has the molecular formula C21H28N4O7S and a molecular weight of 480.54 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-(dipropylamino)-7-[[2-(1,3-oxazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-(dipropylamino)-7-[[2-(1,3-oxazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22790686
• Molecular Formula: C21H28N4O7S
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.17
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-(dipropylamino)-7-[[2-(1,3-oxazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCN(CCC)[C@]1(NC(=O)Cc2ncco2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C21H28N4O7S/c1-4-7-24(8-5-2)21(23-15(27)10-16-22-6-9-31-16)19(30)25-17(18(28)29)14(11-32-13(3)26)12-33-20(21)25/h6,9,20H,4-5,7-8,10-12H2,1-3H3,(H,23,27)(H,28,29)/t20-,21-/m1/s1
• InChIKey: HTVZOVAKUDZYRK-NHCUHLMSSA-N
• XLogP: 0.97
• TPSA: 142.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(dipropylamino)-7-[[2-(1,3-oxazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22790686) is (6R,7R)-3-(acetyloxymethyl)-7-(dipropylamino)-7-[[2-(1,3-oxazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-(dipropylamino)-7-[[2-(1,3-oxazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCN(CCC)[C@]1(NC(=O)Cc2ncco2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

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

The InChIKey is HTVZOVAKUDZYRK-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H28N4O7S/c1-4-7-24(8-5-2)21(23-15(27)10-16-22-6-9-31-16)19(30)25-17(18(28)29)14(11-32-13(3)26)12-33-20(21)25/h6,9,20H,4-5,7-8,10-12H2,1-3H3,(H,23,27)(H,28,29)/t20-,21-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-(dipropylamino)-7-[[2-(1,3-oxazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 0.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-(dipropylamino)-7-[[2-(1,3-oxazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22790686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).