(3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H23BF2N4O10 — CID 156746526

IUPAC(3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)c(O)cc(O)c2F)C(=O)C1=O
InChIInChI=1S/C24H23BF2N4O10/c1-2-30-6-7-31(22(36)21(30)35)24(39)29-18(15-16(26)12(32)9-13(33)17(15)27)20(34)28-14-8-10-4-3-5-11(23(37)38)19(10)41-25(14)40/h3-5,9,14,18,32-33,40H,2,6-8H2,1H3,(H,28,34)(H,29,39)(H,37,38)/t14-,18?/m0/s1
InChIKeyQPECWXJKHMDIAW-PIVQAISJSA-N
MW576.27 g/mol
LogP-0.34
Rot. Bonds6

About (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746526) has the molecular formula C24H23BF2N4O10 and a molecular weight of 576.27 g/mol. Its IUPAC name is (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746526
Molecular FormulaC24H23BF2N4O10
Molecular Weight576.27 g/mol
Exact Mass576.15
IUPAC Name(3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)c(O)cc(O)c2F)C(=O)C1=O
InChIInChI=1S/C24H23BF2N4O10/c1-2-30-6-7-31(22(36)21(30)35)24(39)29-18(15-16(26)12(32)9-13(33)17(15)27)20(34)28-14-8-10-4-3-5-11(23(37)38)19(10)41-25(14)40/h3-5,9,14,18,32-33,40H,2,6-8H2,1H3,(H,28,34)(H,29,39)(H,37,38)/t14-,18?/m0/s1
InChIKeyQPECWXJKHMDIAW-PIVQAISJSA-N
XLogP-0.34
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746526) is (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)c(O)cc(O)c2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is QPECWXJKHMDIAW-PIVQAISJSA-N. The full InChI is InChI=1S/C24H23BF2N4O10/c1-2-30-6-7-31(22(36)21(30)35)24(39)29-18(15-16(26)12(32)9-13(33)17(15)27)20(34)28-14-8-10-4-3-5-11(23(37)38)19(10)41-25(14)40/h3-5,9,14,18,32-33,40H,2,6-8H2,1H3,(H,28,34)(H,29,39)(H,37,38)/t14-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 576.27 g/mol, XLogP of -0.34, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2,6-difluoro-3,5-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).