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

C23H22N4O5S — CID 22814441

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

(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22814441) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is (6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22814441
• Molecular Formula: C23H22N4O5S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.13
• IUPAC Name: (6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-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(CC(=O)Nc3ccccc3)CS[C@@H]12)c1ccccc1
• InChI: InChI=1S/C23H22N4O5S/c24-17(13-7-3-1-4-8-13)20(29)26-18-21(30)27-19(23(31)32)14(12-33-22(18)27)11-16(28)25-15-9-5-2-6-10-15/h1-10,17-18,22H,11-12,24H2,(H,25,28)(H,26,29)(H,31,32)/t17-,18+,22-/m0/s1
• InChIKey: AKSGZRMTOUXYRL-SVMVAKDDSA-N
• XLogP: 1.45
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22814441) is (6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-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(CC(=O)Nc3ccccc3)CS[C@@H]12)c1ccccc1.

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

The InChIKey is AKSGZRMTOUXYRL-SVMVAKDDSA-N. The full InChI is InChI=1S/C23H22N4O5S/c24-17(13-7-3-1-4-8-13)20(29)26-18-21(30)27-19(23(31)32)14(12-33-22(18)27)11-16(28)25-15-9-5-2-6-10-15/h1-10,17-18,22H,11-12,24H2,(H,25,28)(H,26,29)(H,31,32)/t17-,18+,22-/m0/s1.

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

(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 466.52 g/mol, XLogP of 1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-anilino-2-oxoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22814441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).