4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid

C26H27BFN3O8 — CID 157232714

IUPAC4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(C(=O)O)c(F)c2)C(=O)C1=O
InChIInChI=1S/C26H27BFN3O8/c1-3-30-9-10-31(24(34)23(30)33)26(37)29-21(15-7-8-18(25(35)36)19(28)12-15)20(32)13-17-11-16-6-4-5-14(2)22(16)39-27(17)38/h4-8,12,17,21,38H,3,9-11,13H2,1-2H3,(H,29,37)(H,35,36)/t17-,21?/m1/s1
InChIKeyKDAWEVUCVPEBDC-OQHSHRKDSA-N
MW539.33 g/mol
LogP1.72
Rot. Bonds7

About 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid

4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid (PubChem CID 157232714) has the molecular formula C26H27BFN3O8 and a molecular weight of 539.33 g/mol. Its IUPAC name is 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid
PubChem CID157232714
Molecular FormulaC26H27BFN3O8
Molecular Weight539.33 g/mol
Exact Mass539.19
IUPAC Name4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(C(=O)O)c(F)c2)C(=O)C1=O
InChIInChI=1S/C26H27BFN3O8/c1-3-30-9-10-31(24(34)23(30)33)26(37)29-21(15-7-8-18(25(35)36)19(28)12-15)20(32)13-17-11-16-6-4-5-14(2)22(16)39-27(17)38/h4-8,12,17,21,38H,3,9-11,13H2,1-2H3,(H,29,37)(H,35,36)/t17-,21?/m1/s1
InChIKeyKDAWEVUCVPEBDC-OQHSHRKDSA-N
XLogP1.72
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.33
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic 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 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 86
CID 151058753
US12173018, Example 90
CID 151094026
US12173018, Example 161
CID 152412645

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid (CID 157232714) is 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(C(=O)O)c(F)c2)C(=O)C1=O.
What is the InChIKey of 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid?
The InChIKey is KDAWEVUCVPEBDC-OQHSHRKDSA-N. The full InChI is InChI=1S/C26H27BFN3O8/c1-3-30-9-10-31(24(34)23(30)33)26(37)29-21(15-7-8-18(25(35)36)19(28)12-15)20(32)13-17-11-16-6-4-5-14(2)22(16)39-27(17)38/h4-8,12,17,21,38H,3,9-11,13H2,1-2H3,(H,29,37)(H,35,36)/t17-,21?/m1/s1.
What are the key properties of 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid?
4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid has a molecular weight of 539.33 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2-fluorobenzoic acid is sourced from PubChem (CID 157232714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).