(6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H28N10O8S2 — CID 13239434

About (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13239434) has the molecular formula C28H28N10O8S2 and a molecular weight of 696.73 g/mol. Its IUPAC name is (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 13239434
• Molecular Formula: C28H28N10O8S2
• Molecular Weight: 696.73 g/mol
• Exact Mass: 696.15
• IUPAC Name: (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4n[nH]c(-n5cccn5)n4)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
• InChI: InChI=1S/C28H28N10O8S2/c1-2-35-10-11-36(23(43)22(35)42)28(46)31-17(14-4-6-16(39)7-5-14)20(40)30-18-21(41)38-19(25(44)45)15(12-47-24(18)38)13-48-27-32-26(33-34-27)37-9-3-8-29-37/h3-9,17-18,24,39H,2,10-13H2,1H3,(H,30,40)(H,31,46)(H,44,45)(H,32,33,34)/t17?,18?,24-/m1/s1
• InChIKey: OJARYSZYSPWCJV-YOHDVBOVSA-N
• XLogP: -0.33
• TPSA: 236.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.73
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13239434) is (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4n[nH]c(-n5cccn5)n4)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.

What is the InChIKey of (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OJARYSZYSPWCJV-YOHDVBOVSA-N. The full InChI is InChI=1S/C28H28N10O8S2/c1-2-35-10-11-36(23(43)22(35)42)28(46)31-17(14-4-6-16(39)7-5-14)20(40)30-18-21(41)38-19(25(44)45)15(12-47-24(18)38)13-48-27-32-26(33-34-27)37-9-3-8-29-37/h3-9,17-18,24,39H,2,10-13H2,1H3,(H,30,40)(H,31,46)(H,44,45)(H,32,33,34)/t17?,18?,24-/m1/s1.

What are the key properties of (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 696.73 g/mol, XLogP of -0.33, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(5-pyrazol-1-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13239434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).