(6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N7O5S2 — CID 54485540

About (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54485540) has the molecular formula C20H21N7O5S2 and a molecular weight of 503.57 g/mol. Its IUPAC name is (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54485540
• Molecular Formula: C20H21N7O5S2
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.10
• IUPAC Name: (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4cn[nH]n4)CS[C@@H]23)cc1
• InChI: InChI=1S/C20H21N7O5S2/c1-9(28)23-12-4-2-10(3-5-12)14(21)17(29)24-15-18(30)27-16(20(31)32)11(8-34-19(15)27)7-33-13-6-22-26-25-13/h2-6,14-15,19H,7-8,21H2,1H3,(H,23,28)(H,24,29)(H,31,32)(H,22,25,26)/t14?,15?,19-/m0/s1
• InChIKey: XSAKSXNLKHINLY-ZOJXTTQQSA-N
• XLogP: 0.29
• TPSA: 183.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54485540) is (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4cn[nH]n4)CS[C@@H]23)cc1.

What is the InChIKey of (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XSAKSXNLKHINLY-ZOJXTTQQSA-N. The full InChI is InChI=1S/C20H21N7O5S2/c1-9(28)23-12-4-2-10(3-5-12)14(21)17(29)24-15-18(30)27-16(20(31)32)11(8-34-19(15)27)7-33-13-6-22-26-25-13/h2-6,14-15,19H,7-8,21H2,1H3,(H,23,28)(H,24,29)(H,31,32)(H,22,25,26)/t14?,15?,19-/m0/s1.

What are the key properties of (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 503.57 g/mol, XLogP of 0.29, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(4-acetamidophenyl)-2-aminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54485540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).