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

C25H25BFN3O9 — CID 159468979

IUPAC(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(O)cc2F)C(=O)C1=O
InChIInChI=1S/C25H25BFN3O9/c1-2-29-8-9-30(23(34)22(29)33)25(37)28-20(16-7-6-15(31)12-18(16)27)19(32)11-14-10-13-4-3-5-17(24(35)36)21(13)39-26(14)38/h3-7,12,14,20,31,38H,2,8-11H2,1H3,(H,28,37)(H,35,36)/t14-,20?/m1/s1
InChIKeyLVNZJAFWKXHFEH-QMRFKDRMSA-N
MW541.30 g/mol
LogP1.12
Rot. Bonds7

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

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159468979) has the molecular formula C25H25BFN3O9 and a molecular weight of 541.30 g/mol. Its IUPAC name is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID159468979
Molecular FormulaC25H25BFN3O9
Molecular Weight541.30 g/mol
Exact Mass541.17
IUPAC Name(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(O)cc2F)C(=O)C1=O
InChIInChI=1S/C25H25BFN3O9/c1-2-29-8-9-30(23(34)22(29)33)25(37)28-20(16-7-6-15(31)12-18(16)27)19(32)11-14-10-13-4-3-5-17(24(35)36)21(13)39-26(14)38/h3-7,12,14,20,31,38H,2,8-11H2,1H3,(H,28,37)(H,35,36)/t14-,20?/m1/s1
InChIKeyLVNZJAFWKXHFEH-QMRFKDRMSA-N
XLogP1.12
TPSA173.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.30
LogP ≤ 51.12
H-Bond Donors ≤ 54
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-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Related Compounds

3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 71562535
(3R)-3-[[(2R)-2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746647
US12173018, Example 155
CID 147596836
US12173018, Example 156
CID 147596837
US12173018, Example 110
CID 148323925
US12173018, Example 133
CID 148468215
US12173018, Example 113
CID 148769106
US12173018, Example 187
CID 149612454
US12173018, Example 210
CID 150300231
US12173018, Example 203
CID 150309382
US12173018, Example 87
CID 150476722
US12173018, Example 209
CID 150607673

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159468979) is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(O)cc2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is LVNZJAFWKXHFEH-QMRFKDRMSA-N. The full InChI is InChI=1S/C25H25BFN3O9/c1-2-29-8-9-30(23(34)22(29)33)25(37)28-20(16-7-6-15(31)12-18(16)27)19(32)11-14-10-13-4-3-5-17(24(35)36)21(13)39-26(14)38/h3-7,12,14,20,31,38H,2,8-11H2,1H3,(H,28,37)(H,35,36)/t14-,20?/m1/s1.
What are the key properties of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 541.30 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-4-hydroxyphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159468979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).