(3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H24BF2N5O10S — CID 150606241

IUPAC(3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)cc1
InChIInChI=1S/C24H24BF2N5O10S/c26-7-8-31-9-10-32(22(35)21(31)34)24(38)30-18(12-1-4-14(5-2-12)43(28,40)41)20(33)29-16-11-13-3-6-15(27)17(23(36)37)19(13)42-25(16)39/h1-6,16,18,39H,7-11H2,(H,29,33)(H,30,38)(H,36,37)(H2,28,40,41)/t16-,18?/m0/s1
InChIKeyISXZAUQJJSMEDP-ATNAJCNCSA-N
MW623.36 g/mol
LogP-1.30
Rot. Bonds8

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

(3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150606241) has the molecular formula C24H24BF2N5O10S and a molecular weight of 623.36 g/mol. Its IUPAC name is (3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150606241
Molecular FormulaC24H24BF2N5O10S
Molecular Weight623.36 g/mol
Exact Mass623.13
IUPAC Name(3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)cc1
InChIInChI=1S/C24H24BF2N5O10S/c26-7-8-31-9-10-32(22(35)21(31)34)24(38)30-18(12-1-4-14(5-2-12)43(28,40)41)20(33)29-16-11-13-3-6-15(27)17(23(36)37)19(13)42-25(16)39/h1-6,16,18,39H,7-11H2,(H,29,33)(H,30,38)(H,36,37)(H2,28,40,41)/t16-,18?/m0/s1
InChIKeyISXZAUQJJSMEDP-ATNAJCNCSA-N
XLogP-1.30
TPSA225.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.36
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150606241) is (3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NS(=O)(=O)c1ccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)cc1.
What is the InChIKey of (3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ISXZAUQJJSMEDP-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H24BF2N5O10S/c26-7-8-31-9-10-32(22(35)21(31)34)24(38)30-18(12-1-4-14(5-2-12)43(28,40)41)20(33)29-16-11-13-3-6-15(27)17(23(36)37)19(13)42-25(16)39/h1-6,16,18,39H,7-11H2,(H,29,33)(H,30,38)(H,36,37)(H2,28,40,41)/t16-,18?/m0/s1.
What are the key properties of (3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 623.36 g/mol, XLogP of -1.30, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-fluoro-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150606241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).