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

C25H25BF2N4O9 — CID 156746311

IUPAC(3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1C[C@H](C)N(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(O)c(F)c2F)C(=O)C1=O
InChIInChI=1S/C25H25BF2N4O9/c1-3-31-10-11(2)32(23(36)22(31)35)25(39)30-19(13-7-8-15(33)18(28)17(13)27)21(34)29-16-9-12-5-4-6-14(24(37)38)20(12)41-26(16)40/h4-8,11,16,19,33,40H,3,9-10H2,1-2H3,(H,29,34)(H,30,39)(H,37,38)/t11-,16-,19?/m0/s1
InChIKeyAIFLZPRODHGQQU-KABNBSCRSA-N
MW574.30 g/mol
LogP0.34
Rot. Bonds6

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

(3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746311) has the molecular formula C25H25BF2N4O9 and a molecular weight of 574.30 g/mol. Its IUPAC name is (3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-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-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746311
Molecular FormulaC25H25BF2N4O9
Molecular Weight574.30 g/mol
Exact Mass574.17
IUPAC Name(3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1C[C@H](C)N(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(O)c(F)c2F)C(=O)C1=O
InChIInChI=1S/C25H25BF2N4O9/c1-3-31-10-11(2)32(23(36)22(31)35)25(39)30-19(13-7-8-15(33)18(28)17(13)27)21(34)29-16-9-12-5-4-6-14(24(37)38)20(12)41-26(16)40/h4-8,11,16,19,33,40H,3,9-10H2,1-2H3,(H,29,34)(H,30,39)(H,37,38)/t11-,16-,19?/m0/s1
InChIKeyAIFLZPRODHGQQU-KABNBSCRSA-N
XLogP0.34
TPSA185.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.30
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-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-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-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-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746311) is (3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-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-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-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-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1C[C@H](C)N(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(O)c(F)c2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is AIFLZPRODHGQQU-KABNBSCRSA-N. The full InChI is InChI=1S/C25H25BF2N4O9/c1-3-31-10-11(2)32(23(36)22(31)35)25(39)30-19(13-7-8-15(33)18(28)17(13)27)21(34)29-16-9-12-5-4-6-14(24(37)38)20(12)41-26(16)40/h4-8,11,16,19,33,40H,3,9-10H2,1-2H3,(H,29,34)(H,30,39)(H,37,38)/t11-,16-,19?/m0/s1.
What are the key properties of (3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 574.30 g/mol, XLogP of 0.34, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2,3-difluoro-4-hydroxyphenyl)-2-[[(6S)-4-ethyl-6-methyl-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).