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

C25H26BFN4O10S — CID 151581297

About (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151581297) has the molecular formula C25H26BFN4O10S and a molecular weight of 604.38 g/mol. Its IUPAC name is (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 151581297
• Molecular Formula: C25H26BFN4O10S
• Molecular Weight: 604.38 g/mol
• Exact Mass: 604.14
• IUPAC Name: (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-methylsulfonylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CS(=O)(=O)c1ccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1
• InChI: InChI=1S/C25H26BFN4O10S/c1-42(39,40)16-7-5-14(6-8-16)19(29-25(37)31-12-11-30(10-9-27)22(33)23(31)34)21(32)28-18-13-15-3-2-4-17(24(35)36)20(15)41-26(18)38/h2-8,18-19,38H,9-13H2,1H3,(H,28,32)(H,29,37)(H,35,36)/t18-,19?/m0/s1
• InChIKey: QGOARGAQGKRYEO-OYKVQYDMSA-N
• XLogP: -0.68
• TPSA: 199.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.38
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	4
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-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151581297) is (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CS(=O)(=O)c1ccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1.

What is the InChIKey of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-methylsulfonylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is QGOARGAQGKRYEO-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H26BFN4O10S/c1-42(39,40)16-7-5-14(6-8-16)19(29-25(37)31-12-11-30(10-9-27)22(33)23(31)34)21(32)28-18-13-15-3-2-4-17(24(35)36)20(15)41-26(18)38/h2-8,18-19,38H,9-13H2,1H3,(H,28,32)(H,29,37)(H,35,36)/t18-,19?/m0/s1.

What are the key properties of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 604.38 g/mol, XLogP of -0.68, 8 rotatable bonds, 4 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-(4-methylsulfonylphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 151581297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).