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

C24H25BFN5O10S — CID 150309382

IUPAC(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(S(N)(=O)=O)cc2F)C(=O)C1=O
InChIInChI=1S/C24H25BFN5O10S/c1-2-30-8-9-31(22(34)21(30)33)24(37)29-18(14-7-6-13(11-16(14)26)42(27,39)40)20(32)28-17-10-12-4-3-5-15(23(35)36)19(12)41-25(17)38/h3-7,11,17-18,38H,2,8-10H2,1H3,(H,28,32)(H,29,37)(H,35,36)(H2,27,39,40)/t17-,18?/m0/s1
InChIKeyGLHFPDMWWSLLGN-ZENAZSQFSA-N
MW605.37 g/mol
LogP-1.25
Rot. Bonds7

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

(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150309382) has the molecular formula C24H25BFN5O10S and a molecular weight of 605.37 g/mol. Its IUPAC name is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150309382
Molecular FormulaC24H25BFN5O10S
Molecular Weight605.37 g/mol
Exact Mass605.14
IUPAC Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(S(N)(=O)=O)cc2F)C(=O)C1=O
InChIInChI=1S/C24H25BFN5O10S/c1-2-30-8-9-31(22(34)21(30)33)24(37)29-18(14-7-6-13(11-16(14)26)42(27,39)40)20(32)28-17-10-12-4-3-5-15(23(35)36)19(12)41-25(17)38/h3-7,11,17-18,38H,2,8-10H2,1H3,(H,28,32)(H,29,37)(H,35,36)(H2,27,39,40)/t17-,18?/m0/s1
InChIKeyGLHFPDMWWSLLGN-ZENAZSQFSA-N
XLogP-1.25
TPSA225.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.37
LogP ≤ 5-1.25
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150309382) is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(S(N)(=O)=O)cc2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GLHFPDMWWSLLGN-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H25BFN5O10S/c1-2-30-8-9-31(22(34)21(30)33)24(37)29-18(14-7-6-13(11-16(14)26)42(27,39)40)20(32)28-17-10-12-4-3-5-15(23(35)36)19(12)41-25(17)38/h3-7,11,17-18,38H,2,8-10H2,1H3,(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-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-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 -1.25, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4-sulfamoylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150309382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).