(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

C24H25BFN5O10S — CID 156746556

IUPAC(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
SMILESNS(=O)(=O)c1cccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1
InChIInChI=1S/C24H25BFN5O10S/c26-7-8-30-9-10-31(22(34)21(30)33)24(37)29-18(13-3-1-5-15(11-13)42(27,39)40)20(32)28-17-12-14-4-2-6-16(23(35)36)19(14)41-25(17)38/h1-6,11,17-18,38H,7-10,12H2,(H,28,32)(H,29,37)(H,35,36)(H2,27,39,40)/t17-,18?/m0/s1
InChIKeySXQXIAIUSTVADC-ZENAZSQFSA-N
MW605.37 g/mol
LogP-1.44
Rot. Bonds8

About (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

(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 (PubChem CID 156746556) has the molecular formula C24H25BFN5O10S and a molecular weight of 605.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156746556
Molecular FormulaC24H25BFN5O10S
Molecular Weight605.37 g/mol
Exact Mass605.14
IUPAC Name(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
SMILESNS(=O)(=O)c1cccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1
InChIInChI=1S/C24H25BFN5O10S/c26-7-8-30-9-10-31(22(34)21(30)33)24(37)29-18(13-3-1-5-15(11-13)42(27,39)40)20(32)28-17-12-14-4-2-6-16(23(35)36)19(14)41-25(17)38/h1-6,11,17-18,38H,7-10,12H2,(H,28,32)(H,29,37)(H,35,36)(H2,27,39,40)/t17-,18?/m0/s1
InChIKeySXQXIAIUSTVADC-ZENAZSQFSA-N
XLogP-1.44
TPSA225.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.37
LogP ≤ 5-1.44
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-[[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 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-[[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NS(=O)(=O)c1cccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1.
What is the InChIKey of (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?
The InChIKey is SXQXIAIUSTVADC-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H25BFN5O10S/c26-7-8-30-9-10-31(22(34)21(30)33)24(37)29-18(13-3-1-5-15(11-13)42(27,39)40)20(32)28-17-12-14-4-2-6-16(23(35)36)19(14)41-25(17)38/h1-6,11,17-18,38H,7-10,12H2,(H,28,32)(H,29,37)(H,35,36)(H2,27,39,40)/t17-,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.37 g/mol, XLogP of -1.44, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156746556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).