(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C29H26BClF2N6O12S — CID 166142482

About (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142482) has the molecular formula C29H26BClF2N6O12S and a molecular weight of 766.88 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142482
• Molecular Formula: C29H26BClF2N6O12S
• Molecular Weight: 766.88 g/mol
• Exact Mass: 766.11
• IUPAC Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NCCS(=O)(=O)N1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C1=O)c1ccncc1
• InChI: InChI=1S/C29H26BClF2N6O12S/c31-20-15(12-17(33)22(40)23(20)41)21(26(43)36-18-11-14-1-2-16(32)19(27(44)45)24(14)51-30(18)48)37-28(46)38-8-9-39(29(38)47)52(49,50)10-7-35-25(42)13-3-5-34-6-4-13/h1-6,12,18,21,40-41,48H,7-11H2,(H,35,42)(H,36,43)(H,37,46)(H,44,45)/t18-,21?/m0/s1
• InChIKey: BIUNCHUOWSTOOW-YMXDCFFPSA-N
• XLogP: 0.51
• TPSA: 265.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.88
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142482) is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NCCS(=O)(=O)N1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C1=O)c1ccncc1.

What is the InChIKey of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is BIUNCHUOWSTOOW-YMXDCFFPSA-N. The full InChI is InChI=1S/C29H26BClF2N6O12S/c31-20-15(12-17(33)22(40)23(20)41)21(26(43)36-18-11-14-1-2-16(32)19(27(44)45)24(14)51-30(18)48)37-28(46)38-8-9-39(29(38)47)52(49,50)10-7-35-25(42)13-3-5-34-6-4-13/h1-6,12,18,21,40-41,48H,7-11H2,(H,35,42)(H,36,43)(H,37,46)(H,44,45)/t18-,21?/m0/s1.

What are the key properties of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 766.88 g/mol, XLogP of 0.51, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyridine-4-carbonylamino)ethylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).