2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

C25H31BN4O9 — CID 123370758

About 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (PubChem CID 123370758) has the molecular formula C25H31BN4O9 and a molecular weight of 542.35 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• PubChem CID: 123370758
• Molecular Formula: C25H31BN4O9
• Molecular Weight: 542.35 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• SMILES: CC(C)CC(NC(O)C(Cc1ccccc1)NC(=O)c1cnccn1)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1
• InChI: InChI=1S/C25H31BN4O9/c1-15(2)10-19(26-38-24(37)25(39-26,12-20(31)32)13-21(33)34)30-22(35)17(11-16-6-4-3-5-7-16)29-23(36)18-14-27-8-9-28-18/h3-9,14-15,17,19,22,30,35H,10-13H2,1-2H3,(H,29,36)(H,31,32)(H,33,34)
• InChIKey: SCWIJWSDRUDDRQ-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 197.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.35
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (CID 123370758) is 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is CC(C)CC(NC(O)C(Cc1ccccc1)NC(=O)c1cnccn1)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1.

What is the InChIKey of 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The InChIKey is SCWIJWSDRUDDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN4O9/c1-15(2)10-19(26-38-24(37)25(39-26,12-20(31)32)13-21(33)34)30-22(35)17(11-16-6-4-3-5-7-16)29-23(36)18-14-27-8-9-28-18/h3-9,14-15,17,19,22,30,35H,10-13H2,1-2H3,(H,29,36)(H,31,32)(H,33,34).

What are the key properties of 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid has a molecular weight of 542.35 g/mol, XLogP of 0.43, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is sourced from PubChem (CID 123370758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).