4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide

C25H28BFN4O8S — CID 159923393

IUPAC4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C25H28BFN4O8S/c1-15-3-2-4-17-13-18(26(36)39-22(15)17)14-20(32)21(16-5-7-19(8-6-16)40(28,37)38)29-25(35)31-12-11-30(10-9-27)23(33)24(31)34/h2-8,18,21,36H,9-14H2,1H3,(H,29,35)(H2,28,37,38)/t18-,21?/m1/s1
InChIKeyDCTZASNXEQYKSH-ITUIMRKVSA-N
MW574.40 g/mol
LogP0.48
Rot. Bonds8

About 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide

4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 159923393) has the molecular formula C25H28BFN4O8S and a molecular weight of 574.40 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID159923393
Molecular FormulaC25H28BFN4O8S
Molecular Weight574.40 g/mol
Exact Mass574.17
IUPAC Name4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C25H28BFN4O8S/c1-15-3-2-4-17-13-18(26(36)39-22(15)17)14-20(32)21(16-5-7-19(8-6-16)40(28,37)38)29-25(35)31-12-11-30(10-9-27)23(33)24(31)34/h2-8,18,21,36H,9-14H2,1H3,(H,29,35)(H2,28,37,38)/t18-,21?/m1/s1
InChIKeyDCTZASNXEQYKSH-ITUIMRKVSA-N
XLogP0.48
TPSA176.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.40
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide with MolForge

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Related Compounds

US12173018, Example 210
CID 150300231
US12173018, Example 203
CID 150309382
US12173018, Example 182
CID 150606241
US12173018, Example 213
CID 150914724
US12173018, Example 204
CID 151459329
US12173018, Example 119
CID 151581297
US12173018, Example 103
CID 151823825
US12173018, Example 211
CID 151857411
US12173018, Example 181
CID 152420447
(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746556
(3R)-3-[3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxo-3-(4-sulfamoylphenyl)propyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 157694998
(3R)-3-[3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-(4-methylsulfonylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 157808922

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide (CID 159923393) is 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide is Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(S(N)(=O)=O)cc1)C2.
What is the InChIKey of 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is DCTZASNXEQYKSH-ITUIMRKVSA-N. The full InChI is InChI=1S/C25H28BFN4O8S/c1-15-3-2-4-17-13-18(26(36)39-22(15)17)14-20(32)21(16-5-7-19(8-6-16)40(28,37)38)29-25(35)31-12-11-30(10-9-27)23(33)24(31)34/h2-8,18,21,36H,9-14H2,1H3,(H,29,35)(H2,28,37,38)/t18-,21?/m1/s1.
What are the key properties of 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide?
4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 574.40 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-(4-sulfamoylphenyl)propyl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 159923393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).