(3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H26BFN6O9 — CID 158720197

About (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158720197) has the molecular formula C24H26BFN6O9 and a molecular weight of 572.32 g/mol. Its IUPAC name is (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 158720197
• Molecular Formula: C24H26BFN6O9
• Molecular Weight: 572.32 g/mol
• Exact Mass: 572.18
• IUPAC Name: (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NCCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O
• InChI: InChI=1S/C24H26BFN6O9/c26-15-10-13(33)11-28-17(15)18(30-24(39)32-8-7-31(6-2-5-27)21(35)22(32)36)20(34)29-16-9-12-3-1-4-14(23(37)38)19(12)41-25(16)40/h1,3-4,10-11,16,18,33,40H,2,5-9,27H2,(H,29,34)(H,30,39)(H,37,38)/t16-,18?/m0/s1
• InChIKey: IJUYKTPRDFAFNE-ATNAJCNCSA-N
• XLogP: -1.47
• TPSA: 224.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.32
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158720197) is (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O.

What is the InChIKey of (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is IJUYKTPRDFAFNE-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H26BFN6O9/c26-15-10-13(33)11-28-17(15)18(30-24(39)32-8-7-31(6-2-5-27)21(35)22(32)36)20(34)29-16-9-12-3-1-4-14(23(37)38)19(12)41-25(16)40/h1,3-4,10-11,16,18,33,40H,2,5-9,27H2,(H,29,34)(H,30,39)(H,37,38)/t16-,18?/m0/s1.

What are the key properties of (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 572.32 g/mol, XLogP of -1.47, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[[4-(3-aminopropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158720197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).