(3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H21BBrF3N4O10 — CID 156746622

About (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746622) has the molecular formula C24H21BBrF3N4O10 and a molecular weight of 673.16 g/mol. Its IUPAC name is (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156746622
• Molecular Formula: C24H21BBrF3N4O10
• Molecular Weight: 673.16 g/mol
• Exact Mass: 672.05
• IUPAC Name: (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1c(F)ccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCBr)C(=O)C1=O)c1c(F)cc(O)c(O)c1F)C2
• InChI: InChI=1S/C24H21BBrF3N4O10/c26-3-4-32-5-6-33(22(38)21(32)37)24(41)31-17(14-11(28)8-12(34)18(35)16(14)29)20(36)30-13-7-9-1-2-10(27)15(23(39)40)19(9)43-25(13)42/h1-2,8,13,17,34-35,42H,3-7H2,(H,30,36)(H,31,41)(H,39,40)/t13-,17?/m0/s1
• InChIKey: UOGLJZNKMGQVEW-CWQZNGJJSA-N
• XLogP: 0.17
• TPSA: 206.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.16
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746622) is (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(F)ccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCBr)C(=O)C1=O)c1c(F)cc(O)c(O)c1F)C2.

What is the InChIKey of (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is UOGLJZNKMGQVEW-CWQZNGJJSA-N. The full InChI is InChI=1S/C24H21BBrF3N4O10/c26-3-4-32-5-6-33(22(38)21(32)37)24(41)31-17(14-11(28)8-12(34)18(35)16(14)29)20(36)30-13-7-9-1-2-10(27)15(23(39)40)19(9)43-25(13)42/h1-2,8,13,17,34-35,42H,3-7H2,(H,30,36)(H,31,41)(H,39,40)/t13-,17?/m0/s1.

What are the key properties of (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 673.16 g/mol, XLogP of 0.17, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[[4-(2-bromoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluoro-3,4-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).