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

C21H20N4O4S — CID 90673667

About (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-3-ylmethyl)-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-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90673667) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-3-ylmethyl)-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-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90673667
• Molecular Formula: C21H20N4O4S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-3-ylmethyl)-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(Cc3cccnc3)CS[C@H]12)c1ccccc1
• InChI: InChI=1S/C21H20N4O4S/c22-15(13-6-2-1-3-7-13)18(26)24-16-19(27)25-17(21(28)29)14(11-30-20(16)25)9-12-5-4-8-23-10-12/h1-8,10,15-16,20H,9,11,22H2,(H,24,26)(H,28,29)/t15-,16-,20-/m1/s1
• InChIKey: ABSPRWFZWIOFRN-JXXFODFXSA-N
• XLogP: 1.06
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-3-ylmethyl)-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-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90673667) is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-3-ylmethyl)-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-3-ylmethyl)-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-3-ylmethyl)-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(Cc3cccnc3)CS[C@H]12)c1ccccc1.

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

The InChIKey is ABSPRWFZWIOFRN-JXXFODFXSA-N. The full InChI is InChI=1S/C21H20N4O4S/c22-15(13-6-2-1-3-7-13)18(26)24-16-19(27)25-17(21(28)29)14(11-30-20(16)25)9-12-5-4-8-23-10-12/h1-8,10,15-16,20H,9,11,22H2,(H,24,26)(H,28,29)/t15-,16-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-(pyridin-3-ylmethyl)-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-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90673667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).