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

C21H20N4O5S — CID 90678097

About (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-[(2-oxo-1-pyridinyl)methyl]-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-[(2-oxo-1-pyridinyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90678097) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-[(2-oxo-1-pyridinyl)methyl]-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-[(2-oxo-1-pyridinyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90678097
• Molecular Formula: C21H20N4O5S
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.12
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-[(2-oxo-1-pyridinyl)methyl]-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(Cn3ccccc3=O)CS[C@H]12)c1ccccc1
• InChI: InChI=1S/C21H20N4O5S/c22-15(12-6-2-1-3-7-12)18(27)23-16-19(28)25-17(21(29)30)13(11-31-20(16)25)10-24-9-5-4-8-14(24)26/h1-9,15-16,20H,10-11,22H2,(H,23,27)(H,29,30)/t15-,16-,20-/m1/s1
• InChIKey: YFEYKKHXXCYYHV-JXXFODFXSA-N
• XLogP: 0.29
• TPSA: 134.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	0.29
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-[(2-oxo-1-pyridinyl)methyl]-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-[(2-oxo-1-pyridinyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90678097) is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-[(2-oxo-1-pyridinyl)methyl]-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-[(2-oxo-1-pyridinyl)methyl]-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-[(2-oxo-1-pyridinyl)methyl]-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(Cn3ccccc3=O)CS[C@H]12)c1ccccc1.

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

The InChIKey is YFEYKKHXXCYYHV-JXXFODFXSA-N. The full InChI is InChI=1S/C21H20N4O5S/c22-15(12-6-2-1-3-7-12)18(27)23-16-19(28)25-17(21(29)30)13(11-31-20(16)25)10-24-9-5-4-8-14(24)26/h1-9,15-16,20H,10-11,22H2,(H,23,27)(H,29,30)/t15-,16-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-3-[(2-oxo-1-pyridinyl)methyl]-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-[(2-oxo-1-pyridinyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 440.48 g/mol, XLogP of 0.29, 6 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-[(2-oxo-1-pyridinyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90678097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).