(3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H24BF3N4O10S — CID 157340595

IUPAC(3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O
InChIInChI=1S/C21H24BF3N4O10S/c1-2-28-6-7-29(18(32)17(28)31)20(35)27-14(10-26-40(37,38)21(23,24)25)15(30)9-12-8-11-4-3-5-13(19(33)34)16(11)39-22(12)36/h3-5,12,14,26,36H,2,6-10H2,1H3,(H,27,35)(H,33,34)/t12-,14-/m1/s1
InChIKeyBGIQGUWUDBSISM-TZMCWYRMSA-N
MW592.31 g/mol
LogP-0.66
Rot. Bonds9

About (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 157340595) has the molecular formula C21H24BF3N4O10S and a molecular weight of 592.31 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID157340595
Molecular FormulaC21H24BF3N4O10S
Molecular Weight592.31 g/mol
Exact Mass592.13
IUPAC Name(3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O
InChIInChI=1S/C21H24BF3N4O10S/c1-2-28-6-7-29(18(32)17(28)31)20(35)27-14(10-26-40(37,38)21(23,24)25)15(30)9-12-8-11-4-3-5-13(19(33)34)16(11)39-22(12)36/h3-5,12,14,26,36H,2,6-10H2,1H3,(H,27,35)(H,33,34)/t12-,14-/m1/s1
InChIKeyBGIQGUWUDBSISM-TZMCWYRMSA-N
XLogP-0.66
TPSA199.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
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-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Related Compounds

(3R)-2-hydroxy-3-[[2-[4-[2-(methanesulfonamido)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76902496
(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
(3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 166142404
US12173018, Example 164
CID 146983868
US12173018, Example 157
CID 147239914
US12173018, Example 110
CID 148323925
US12173018, Example 133
CID 148468215
US12173018, Example 113
CID 148769106
US12173018, Example 187
CID 149612454
US12173018, Example 163
CID 149679423
US12173018, Example 210
CID 150300231
US12173018, Example 203
CID 150309382

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 157340595) is (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O.
What is the InChIKey of (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is BGIQGUWUDBSISM-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H24BF3N4O10S/c1-2-28-6-7-29(18(32)17(28)31)20(35)27-14(10-26-40(37,38)21(23,24)25)15(30)9-12-8-11-4-3-5-13(19(33)34)16(11)39-22(12)36/h3-5,12,14,26,36H,2,6-10H2,1H3,(H,27,35)(H,33,34)/t12-,14-/m1/s1.
What are the key properties of (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 592.31 g/mol, XLogP of -0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-4-(trifluoromethylsulfonylamino)butyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 157340595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).