4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

C26H32BN3O7 — CID 146780510

About 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (PubChem CID 146780510) has the molecular formula C26H32BN3O7 and a molecular weight of 509.37 g/mol. Its IUPAC name is 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• PubChem CID: 146780510
• Molecular Formula: C26H32BN3O7
• Molecular Weight: 509.37 g/mol
• Exact Mass: 509.23
• IUPAC Name: 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• SMILES: CCC1(C(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1
• InChI: InChI=1S/C26H32BN3O7/c1-4-26(25(34)35)15-23(32)36-27(37-26)19(12-17(2)3)14-22(31)20(13-18-8-6-5-7-9-18)30-24(33)21-16-28-10-11-29-21/h5-11,16-17,19-20H,4,12-15H2,1-3H3,(H,30,33)(H,34,35)/t19-,20+,26?/m1/s1
• InChIKey: RTOOHUNIZAVPFM-YJIDZIMYSA-N
• XLogP: 2.88
• TPSA: 144.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.37
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The IUPAC name of 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (CID 146780510) is 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

What is the SMILES notation for 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The canonical SMILES for 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is CCC1(C(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.

What is the InChIKey of 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The InChIKey is RTOOHUNIZAVPFM-YJIDZIMYSA-N. The full InChI is InChI=1S/C26H32BN3O7/c1-4-26(25(34)35)15-23(32)36-27(37-26)19(12-17(2)3)14-22(31)20(13-18-8-6-5-7-9-18)30-24(33)21-16-28-10-11-29-21/h5-11,16-17,19-20H,4,12-15H2,1-3H3,(H,30,33)(H,34,35)/t19-,20+,26?/m1/s1.

What are the key properties of 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid has a molecular weight of 509.37 g/mol, XLogP of 2.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is sourced from PubChem (CID 146780510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).