(3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H23BF2N4O9 — CID 156746342

About (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746342) has the molecular formula C24H23BF2N4O9 and a molecular weight of 560.28 g/mol. Its IUPAC name is (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156746342
• Molecular Formula: C24H23BF2N4O9
• Molecular Weight: 560.28 g/mol
• Exact Mass: 560.15
• IUPAC Name: (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C(=O)C1=O
• InChI: InChI=1S/C24H23BF2N4O9/c1-2-30-6-7-31(22(35)21(30)34)24(38)29-18(17-14(26)9-12(32)10-15(17)27)20(33)28-16-8-11-4-3-5-13(23(36)37)19(11)40-25(16)39/h3-5,9-10,16,18,32,39H,2,6-8H2,1H3,(H,28,33)(H,29,38)(H,36,37)/t16-,18?/m0/s1
• InChIKey: JMQFJKPMNFOXSO-ATNAJCNCSA-N
• XLogP: -0.05
• TPSA: 185.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.28
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746342) is (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C(=O)C1=O.

What is the InChIKey of (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is JMQFJKPMNFOXSO-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H23BF2N4O9/c1-2-30-6-7-31(22(35)21(30)34)24(38)29-18(17-14(26)9-12(32)10-15(17)27)20(33)28-16-8-11-4-3-5-13(23(36)37)19(11)40-25(16)39/h3-5,9-10,16,18,32,39H,2,6-8H2,1H3,(H,28,33)(H,29,38)(H,36,37)/t16-,18?/m0/s1.

What are the key properties of (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 560.28 g/mol, XLogP of -0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).