(6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H21N3O9S2 — CID 70564769

About (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70564769) has the molecular formula C24H21N3O9S2 and a molecular weight of 559.58 g/mol. Its IUPAC name is (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70564769
• Molecular Formula: C24H21N3O9S2
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.07
• IUPAC Name: (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(COC(=O)NC(=O)OCC(=O)c3ccccc3)CS[C@H]12
• InChI: InChI=1S/C24H21N3O9S2/c28-16(13-5-2-1-3-6-13)11-36-24(34)26-23(33)35-10-14-12-38-21-18(20(30)27(21)19(14)22(31)32)25-17(29)9-15-7-4-8-37-15/h1-8,18,21H,9-12H2,(H,25,29)(H,31,32)(H,26,33,34)/t18?,21-/m1/s1
• InChIKey: DNZMTDXTHCWYLK-BDPMCISCSA-N
• XLogP: 1.77
• TPSA: 168.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70564769) is (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(COC(=O)NC(=O)OCC(=O)c3ccccc3)CS[C@H]12.

What is the InChIKey of (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DNZMTDXTHCWYLK-BDPMCISCSA-N. The full InChI is InChI=1S/C24H21N3O9S2/c28-16(13-5-2-1-3-6-13)11-36-24(34)26-23(33)35-10-14-12-38-21-18(20(30)27(21)19(14)22(31)32)25-17(29)9-15-7-4-8-37-15/h1-8,18,21H,9-12H2,(H,25,29)(H,31,32)(H,26,33,34)/t18?,21-/m1/s1.

What are the key properties of (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 559.58 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-3-(phenacyloxycarbonylcarbamoyloxymethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70564769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).