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

C21H19N3O4S2 — CID 70266534

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

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70266534) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70266534
• Molecular Formula: C21H19N3O4S2
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.08
• IUPAC Name: (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(SCc3cccnc3)CS[C@H]12
• InChI: InChI=1S/C21H19N3O4S2/c25-16(9-13-5-2-1-3-6-13)23-17-19(26)24-18(21(27)28)15(12-30-20(17)24)29-11-14-7-4-8-22-10-14/h1-8,10,17,20H,9,11-12H2,(H,23,25)(H,27,28)/t17-,20-/m1/s1
• InChIKey: UXGARUMIDWKFKP-YLJYHZDGSA-N
• XLogP: 2.25
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70266534) is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(SCc3cccnc3)CS[C@H]12.

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

The InChIKey is UXGARUMIDWKFKP-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c25-16(9-13-5-2-1-3-6-13)23-17-19(26)24-18(21(27)28)15(12-30-20(17)24)29-11-14-7-4-8-22-10-14/h1-8,10,17,20H,9,11-12H2,(H,23,25)(H,27,28)/t17-,20-/m1/s1.

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

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 441.53 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(pyridin-3-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70266534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).