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

C22H22N4O4S2 — CID 10254137

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

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-2-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10254137) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-2-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-2-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10254137
• Molecular Formula: C22H22N4O4S2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.11
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-2-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCc3ccccn3)CS[C@H]12)c1ccccc1
• InChI: InChI=1S/C22H22N4O4S2/c23-16(13-6-2-1-3-7-13)19(27)25-17-20(28)26-18(22(29)30)14(11-32-21(17)26)10-31-12-15-8-4-5-9-24-15/h1-9,16-17,21H,10-12,23H2,(H,25,27)(H,29,30)/t16-,17-,21-/m1/s1
• InChIKey: KKZOIJIIUYUQRC-CBGDNZLLSA-N
• XLogP: 1.75
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-2-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10254137) is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-2-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-2-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCc3ccccn3)CS[C@H]12)c1ccccc1.

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

The InChIKey is KKZOIJIIUYUQRC-CBGDNZLLSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c23-16(13-6-2-1-3-7-13)19(27)25-17-20(28)26-18(22(29)30)14(11-32-21(17)26)10-31-12-15-8-4-5-9-24-15/h1-9,16-17,21H,10-12,23H2,(H,25,27)(H,29,30)/t16-,17-,21-/m1/s1.

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

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-2-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 470.58 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-2-ylmethylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10254137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).