5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid

C17H17N3O11S — CID 70572485

About 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid

5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid (PubChem CID 70572485) has the molecular formula C17H17N3O11S and a molecular weight of 471.40 g/mol. Its IUPAC name is 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
• PubChem CID: 70572485
• Molecular Formula: C17H17N3O11S
• Molecular Weight: 471.40 g/mol
• Exact Mass: 471.06
• IUPAC Name: 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)Cc2o[nH]c(=O)c2C(=O)O)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C17H17N3O11S/c1-6(21)30-4-7-5-32-16-17(29-2,15(28)20(16)11(7)14(26)27)18-9(22)3-8-10(13(24)25)12(23)19-31-8/h16H,3-5H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: KJEUDDHBHXLJJT-SJORKVTESA-N
• XLogP: -1.52
• TPSA: 205.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.40
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid?

The IUPAC name of 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid (CID 70572485) is 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid.

What is the SMILES notation for 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid?

The canonical SMILES for 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid is CO[C@@]1(NC(=O)Cc2o[nH]c(=O)c2C(=O)O)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

What is the InChIKey of 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid?

The InChIKey is KJEUDDHBHXLJJT-SJORKVTESA-N. The full InChI is InChI=1S/C17H17N3O11S/c1-6(21)30-4-7-5-32-16-17(29-2,15(28)20(16)11(7)14(26)27)18-9(22)3-8-10(13(24)25)12(23)19-31-8/h16H,3-5H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)(H,26,27)/t16-,17+/m1/s1.

What are the key properties of 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid?

5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid has a molecular weight of 471.40 g/mol, XLogP of -1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 70572485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).