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

C24H22BF3N4O9 — CID 156746680

About (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746680) has the molecular formula C24H22BF3N4O9 and a molecular weight of 578.27 g/mol. Its IUPAC name is (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156746680
• Molecular Formula: C24H22BF3N4O9
• Molecular Weight: 578.27 g/mol
• Exact Mass: 578.14
• IUPAC Name: (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1c(F)cc(O)cc1F)C2
• InChI: InChI=1S/C24H22BF3N4O9/c26-4-5-31-6-7-32(22(36)21(31)35)24(39)30-18(17-14(27)9-12(33)10-15(17)28)20(34)29-16-8-11-2-1-3-13(23(37)38)19(11)41-25(16)40/h1-3,9-10,16,18,33,40H,4-8H2,(H,29,34)(H,30,39)(H,37,38)/t16-,18?/m0/s1
• InChIKey: PNDHSJSCTOJHDL-ATNAJCNCSA-N
• XLogP: -0.10
• TPSA: 185.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.27
LogP ≤ 5	-0.10
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-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746680) is (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1c(F)cc(O)cc1F)C2.

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

The InChIKey is PNDHSJSCTOJHDL-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H22BF3N4O9/c26-4-5-31-6-7-32(22(36)21(31)35)24(39)30-18(17-14(27)9-12(33)10-15(17)28)20(34)29-16-8-11-2-1-3-13(23(37)38)19(11)41-25(16)40/h1-3,9-10,16,18,33,40H,4-8H2,(H,29,34)(H,30,39)(H,37,38)/t16-,18?/m0/s1.

What are the key properties of (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-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-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 578.27 g/mol, XLogP of -0.10, 7 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-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).