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

C25H26B2FN3O10 — CID 159433471

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

(3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159433471) has the molecular formula C25H26B2FN3O10 and a molecular weight of 569.12 g/mol. Its IUPAC name is (3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 159433471
• Molecular Formula: C25H26B2FN3O10
• Molecular Weight: 569.12 g/mol
• Exact Mass: 569.18
• IUPAC Name: (3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(B(O)O)cc1)C2
• InChI: InChI=1S/C25H26B2FN3O10/c28-8-9-30-10-11-31(23(34)22(30)33)25(37)29-20(14-4-6-16(7-5-14)26(38)39)19(32)13-17-12-15-2-1-3-18(24(35)36)21(15)41-27(17)40/h1-7,17,20,38-40H,8-13H2,(H,29,37)(H,35,36)/t17-,20?/m1/s1
• InChIKey: LRGUHEVMWKYYDQ-DIAVIDTQSA-N
• XLogP: -1.10
• TPSA: 194.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.12
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	5
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-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159433471) is (3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(B(O)O)cc1)C2.

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

The InChIKey is LRGUHEVMWKYYDQ-DIAVIDTQSA-N. The full InChI is InChI=1S/C25H26B2FN3O10/c28-8-9-30-10-11-31(23(34)22(30)33)25(37)29-20(14-4-6-16(7-5-14)26(38)39)19(32)13-17-12-15-2-1-3-18(24(35)36)21(15)41-27(17)40/h1-7,17,20,38-40H,8-13H2,(H,29,37)(H,35,36)/t17-,20?/m1/s1.

What are the key properties of (3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 569.12 g/mol, XLogP of -1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(4-boronophenyl)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159433471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).