(6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H25N5O7S2 — CID 22794052

About (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794052) has the molecular formula C23H25N5O7S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22794052
• Molecular Formula: C23H25N5O7S2
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.12
• IUPAC Name: (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)c1ccc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4n[nH]c(CC(=O)O)n4)CS[C@@H]23)cc1
• InChI: InChI=1S/C23H25N5O7S2/c1-10(2)11-3-5-12(6-4-11)18(31)19(32)25-16-20(33)28-17(22(34)35)13(8-36-21(16)28)9-37-23-24-14(26-27-23)7-15(29)30/h3-6,10,16,18,21,31H,7-9H2,1-2H3,(H,25,32)(H,29,30)(H,34,35)(H,24,26,27)/t16?,18?,21-/m0/s1
• InChIKey: RTSHGIDOKDXTMN-IAYYMHMVSA-N
• XLogP: 1.12
• TPSA: 185.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794052) is (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)c1ccc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4n[nH]c(CC(=O)O)n4)CS[C@@H]23)cc1.

What is the InChIKey of (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RTSHGIDOKDXTMN-IAYYMHMVSA-N. The full InChI is InChI=1S/C23H25N5O7S2/c1-10(2)11-3-5-12(6-4-11)18(31)19(32)25-16-20(33)28-17(22(34)35)13(8-36-21(16)28)9-37-23-24-14(26-27-23)7-15(29)30/h3-6,10,16,18,21,31H,7-9H2,1-2H3,(H,25,32)(H,29,30)(H,34,35)(H,24,26,27)/t16?,18?,21-/m0/s1.

What are the key properties of (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 547.62 g/mol, XLogP of 1.12, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).