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

C25H24BFN4O11 — CID 162010571

IUPAC(3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(C(=O)O)c(O)c2)C(=O)C1=O
InChIInChI=1S/C25H24BFN4O11/c1-2-30-7-8-31(22(35)21(30)34)25(40)29-18(11-3-5-13(23(36)37)15(32)9-11)20(33)28-16-10-12-4-6-14(27)17(24(38)39)19(12)42-26(16)41/h3-6,9,16,18,32,41H,2,7-8,10H2,1H3,(H,28,33)(H,29,40)(H,36,37)(H,38,39)/t16-,18?/m0/s1
InChIKeyYTKLUDYSAHINGB-ATNAJCNCSA-N
MW586.29 g/mol
LogP-0.49
Rot. Bonds7

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

(3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 162010571) has the molecular formula C25H24BFN4O11 and a molecular weight of 586.29 g/mol. Its IUPAC name is (3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID162010571
Molecular FormulaC25H24BFN4O11
Molecular Weight586.29 g/mol
Exact Mass586.15
IUPAC Name(3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(C(=O)O)c(O)c2)C(=O)C1=O
InChIInChI=1S/C25H24BFN4O11/c1-2-30-7-8-31(22(35)21(30)34)25(40)29-18(11-3-5-13(23(36)37)15(32)9-11)20(33)28-16-10-12-4-6-14(27)17(24(38)39)19(12)42-26(16)41/h3-6,9,16,18,32,41H,2,7-8,10H2,1H3,(H,28,33)(H,29,40)(H,36,37)(H,38,39)/t16-,18?/m0/s1
InChIKeyYTKLUDYSAHINGB-ATNAJCNCSA-N
XLogP-0.49
TPSA223.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.29
LogP ≤ 5-0.49
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 162010571) is (3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]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-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(C(=O)O)c(O)c2)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is YTKLUDYSAHINGB-ATNAJCNCSA-N. The full InChI is InChI=1S/C25H24BFN4O11/c1-2-30-7-8-31(22(35)21(30)34)25(40)29-18(11-3-5-13(23(36)37)15(32)9-11)20(33)28-16-10-12-4-6-14(27)17(24(38)39)19(12)42-26(16)41/h3-6,9,16,18,32,41H,2,7-8,10H2,1H3,(H,28,33)(H,29,40)(H,36,37)(H,38,39)/t16-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(4-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 586.29 g/mol, XLogP of -0.49, 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-carboxy-3-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 162010571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).