(3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H24BF3N6O10S — CID 156746618

About (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746618) has the molecular formula C24H24BF3N6O10S and a molecular weight of 656.36 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156746618
• Molecular Formula: C24H24BF3N6O10S
• Molecular Weight: 656.36 g/mol
• Exact Mass: 656.13
• IUPAC Name: (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NS(=O)(=O)Nc1cccc([C@H](NC(=O)N2CCN(CC(F)(F)F)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1
• InChI: InChI=1S/C24H24BF3N6O10S/c26-24(27,28)11-33-7-8-34(21(37)20(33)36)23(40)31-17(12-3-1-5-14(9-12)32-45(29,42)43)19(35)30-16-10-13-4-2-6-15(22(38)39)18(13)44-25(16)41/h1-6,9,16-17,32,41H,7-8,10-11H2,(H,30,35)(H,31,40)(H,38,39)(H2,29,42,43)/t16-,17-/m0/s1
• InChIKey: GLHPQQBEWLIADK-IRXDYDNUSA-N
• XLogP: -0.88
• TPSA: 237.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.36
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746618) is (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NS(=O)(=O)Nc1cccc([C@H](NC(=O)N2CCN(CC(F)(F)F)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1.

What is the InChIKey of (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is GLHPQQBEWLIADK-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H24BF3N6O10S/c26-24(27,28)11-33-7-8-34(21(37)20(33)36)23(40)31-17(12-3-1-5-14(9-12)32-45(29,42)43)19(35)30-16-10-13-4-2-6-15(22(38)39)18(13)44-25(16)41/h1-6,9,16-17,32,41H,7-8,10-11H2,(H,30,35)(H,31,40)(H,38,39)(H2,29,42,43)/t16-,17-/m0/s1.

What are the key properties of (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 656.36 g/mol, XLogP of -0.88, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[3-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).