3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C31H26BClF4N6O11 — CID 174228449

About 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228449) has the molecular formula C31H26BClF4N6O11 and a molecular weight of 780.84 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228449
• Molecular Formula: C31H26BClF4N6O11
• Molecular Weight: 780.84 g/mol
• Exact Mass: 780.14
• IUPAC Name: 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NCCCN1CCN(C(=O)NC(C(=O)NC2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C(=O)C1=O)c1cc(F)ncc1F
• InChI: InChI=1S/C31H26BClF4N6O11/c33-21-14(9-16(35)23(44)24(21)45)22(27(47)40-18-8-12-2-3-15(34)20(30(50)51)25(12)54-32(18)53)41-31(52)43-7-6-42(28(48)29(43)49)5-1-4-38-26(46)13-10-19(37)39-11-17(13)36/h2-3,9-11,18,22,44-45,53H,1,4-8H2,(H,38,46)(H,40,47)(H,41,52)(H,50,51)
• InChIKey: MVMSRRDBTLEWPO-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 248.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.84
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228449) is 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NCCCN1CCN(C(=O)NC(C(=O)NC2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C(=O)C1=O)c1cc(F)ncc1F.

What is the InChIKey of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is MVMSRRDBTLEWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BClF4N6O11/c33-21-14(9-16(35)23(44)24(21)45)22(27(47)40-18-8-12-2-3-15(34)20(30(50)51)25(12)54-32(18)53)41-31(52)43-7-6-42(28(48)29(43)49)5-1-4-38-26(46)13-10-19(37)39-11-17(13)36/h2-3,9-11,18,22,44-45,53H,1,4-8H2,(H,38,46)(H,40,47)(H,41,52)(H,50,51).

What are the key properties of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 780.84 g/mol, XLogP of 0.78, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2,5-difluoropyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).