(4S)-4-(2-methoxy-2-oxoethyl)-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

C27H32BN3O9 — CID 147484400

About (4S)-4-(2-methoxy-2-oxoethyl)-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

(4S)-4-(2-methoxy-2-oxoethyl)-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 147484400) has the molecular formula C27H32BN3O9 and a molecular weight of 553.38 g/mol. Its IUPAC name is (4S)-4-(2-methoxy-2-oxoethyl)-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: (4S)-4-(2-methoxy-2-oxoethyl)-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: 147484400
• Molecular Formula: C27H32BN3O9
• Molecular Weight: 553.38 g/mol
• Exact Mass: 553.22
• IUPAC Name: (4S)-4-(2-methoxy-2-oxoethyl)-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: COC(=O)C[C@]1(C(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1
• InChI: InChI=1S/C27H32BN3O9/c1-17(2)11-19(28-39-24(34)15-27(40-28,26(36)37)14-23(33)38-3)13-22(32)20(12-18-7-5-4-6-8-18)31-25(35)21-16-29-9-10-30-21/h4-10,16-17,19-20H,11-15H2,1-3H3,(H,31,35)(H,36,37)/t19-,20+,27-/m1/s1
• InChIKey: FEHFRDNDYHSYOE-IOKPGSKQSA-N
• XLogP: 2.03
• TPSA: 171.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.38
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methoxy-2-oxoethyl)-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 (4S)-4-(2-methoxy-2-oxoethyl)-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 147484400) is (4S)-4-(2-methoxy-2-oxoethyl)-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 (4S)-4-(2-methoxy-2-oxoethyl)-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 (4S)-4-(2-methoxy-2-oxoethyl)-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 COC(=O)C[C@]1(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 (4S)-4-(2-methoxy-2-oxoethyl)-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 FEHFRDNDYHSYOE-IOKPGSKQSA-N. The full InChI is InChI=1S/C27H32BN3O9/c1-17(2)11-19(28-39-24(34)15-27(40-28,26(36)37)14-23(33)38-3)13-22(32)20(12-18-7-5-4-6-8-18)31-25(35)21-16-29-9-10-30-21/h4-10,16-17,19-20H,11-15H2,1-3H3,(H,31,35)(H,36,37)/t19-,20+,27-/m1/s1.

What are the key properties of (4S)-4-(2-methoxy-2-oxoethyl)-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?

(4S)-4-(2-methoxy-2-oxoethyl)-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 553.38 g/mol, XLogP of 2.03, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2-methoxy-2-oxoethyl)-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 147484400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).