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

C24H25B2FN4O10 — CID 148769106

About (3R)-3-[[2-(4-boronophenyl)-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-(4-boronophenyl)-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 148769106) has the molecular formula C24H25B2FN4O10 and a molecular weight of 570.10 g/mol. Its IUPAC name is (3R)-3-[[2-(4-boronophenyl)-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-(4-boronophenyl)-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: 148769106
• Molecular Formula: C24H25B2FN4O10
• Molecular Weight: 570.10 g/mol
• Exact Mass: 570.17
• IUPAC Name: (3R)-3-[[2-(4-boronophenyl)-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)c1ccc(B(O)O)cc1)C2
• InChI: InChI=1S/C24H25B2FN4O10/c27-8-9-30-10-11-31(22(34)21(30)33)24(37)29-18(13-4-6-15(7-5-13)25(38)39)20(32)28-17-12-14-2-1-3-16(23(35)36)19(14)41-26(17)40/h1-7,17-18,38-40H,8-12H2,(H,28,32)(H,29,37)(H,35,36)/t17-,18?/m0/s1
• InChIKey: OIBAUQNYBRMQLQ-ZENAZSQFSA-N
• XLogP: -2.40
• TPSA: 206.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.10
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-(4-boronophenyl)-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-(4-boronophenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 148769106) is (3R)-3-[[2-(4-boronophenyl)-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-(4-boronophenyl)-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-(4-boronophenyl)-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)c1ccc(B(O)O)cc1)C2.

What is the InChIKey of (3R)-3-[[2-(4-boronophenyl)-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 OIBAUQNYBRMQLQ-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H25B2FN4O10/c27-8-9-30-10-11-31(22(34)21(30)33)24(37)29-18(13-4-6-15(7-5-13)25(38)39)20(32)28-17-12-14-2-1-3-16(23(35)36)19(14)41-26(17)40/h1-7,17-18,38-40H,8-12H2,(H,28,32)(H,29,37)(H,35,36)/t17-,18?/m0/s1.

What are the key properties of (3R)-3-[[2-(4-boronophenyl)-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-(4-boronophenyl)-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 570.10 g/mol, XLogP of -2.40, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(4-boronophenyl)-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 148769106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).