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

C23H24BFN6O8 — CID 151048703

IUPAC(3R)-3-[[2-(5-amino-3-fluoro-2-pyridinyl)-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)c2ncc(N)cc2F)C(=O)C1=O
InChIInChI=1S/C23H24BFN6O8/c1-2-30-6-7-31(21(34)20(30)33)23(37)29-17(16-14(25)9-12(26)10-27-16)19(32)28-15-8-11-4-3-5-13(22(35)36)18(11)39-24(15)38/h3-5,9-10,15,17,38H,2,6-8,26H2,1H3,(H,28,32)(H,29,37)(H,35,36)/t15-,17?/m0/s1
InChIKeyMDQSODIMAOZDFB-MYJWUSKBSA-N
MW542.29 g/mol
LogP-0.92
Rot. Bonds6

About (3R)-3-[[2-(5-amino-3-fluoro-2-pyridinyl)-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-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151048703) has the molecular formula C23H24BFN6O8 and a molecular weight of 542.29 g/mol. Its IUPAC name is (3R)-3-[[2-(5-amino-3-fluoro-2-pyridinyl)-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-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID151048703
Molecular FormulaC23H24BFN6O8
Molecular Weight542.29 g/mol
Exact Mass542.17
IUPAC Name(3R)-3-[[2-(5-amino-3-fluoro-2-pyridinyl)-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)c2ncc(N)cc2F)C(=O)C1=O
InChIInChI=1S/C23H24BFN6O8/c1-2-30-6-7-31(21(34)20(30)33)23(37)29-17(16-14(25)9-12(26)10-27-16)19(32)28-15-8-11-4-3-5-13(22(35)36)18(11)39-24(15)38/h3-5,9-10,15,17,38H,2,6-8,26H2,1H3,(H,28,32)(H,29,37)(H,35,36)/t15-,17?/m0/s1
InChIKeyMDQSODIMAOZDFB-MYJWUSKBSA-N
XLogP-0.92
TPSA204.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.29
LogP ≤ 5-0.92
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'}

Analyze (3R)-3-[[2-(5-amino-3-fluoro-2-pyridinyl)-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-(5-amino-3-fluoro-2-pyridinyl)-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-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151048703) is (3R)-3-[[2-(5-amino-3-fluoro-2-pyridinyl)-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-(5-amino-3-fluoro-2-pyridinyl)-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-(5-amino-3-fluoro-2-pyridinyl)-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)c2ncc(N)cc2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-(5-amino-3-fluoro-2-pyridinyl)-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 MDQSODIMAOZDFB-MYJWUSKBSA-N. The full InChI is InChI=1S/C23H24BFN6O8/c1-2-30-6-7-31(21(34)20(30)33)23(37)29-17(16-14(25)9-12(26)10-27-16)19(32)28-15-8-11-4-3-5-13(22(35)36)18(11)39-24(15)38/h3-5,9-10,15,17,38H,2,6-8,26H2,1H3,(H,28,32)(H,29,37)(H,35,36)/t15-,17?/m0/s1.
What are the key properties of (3R)-3-[[2-(5-amino-3-fluoro-2-pyridinyl)-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-(5-amino-3-fluoro-2-pyridinyl)-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 542.29 g/mol, XLogP of -0.92, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(5-amino-3-fluoro-2-pyridinyl)-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 151048703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).