N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid

C40H44BBrN10O8 — CID 167587318

About N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid

N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid (PubChem CID 167587318) has the molecular formula C40H44BBrN10O8 and a molecular weight of 883.57 g/mol. Its IUPAC name is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid
• PubChem CID: 167587318
• Molecular Formula: C40H44BBrN10O8
• Molecular Weight: 883.57 g/mol
• Exact Mass: 882.26
• IUPAC Name: N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid
• SMILES: Cn1ncc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)c1-c1ccncc1.Cn1ncc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)c1Br.OB(O)c1cccnc1
• InChI: InChI=1S/C20H21N5O3.C15H17BrN4O3.C5H6BNO2/c1-25-17(14-7-9-22-10-8-14)15(12-23-25)20(28)24-16(18(26)19(21)27)11-13-5-3-2-4-6-13;1-20-13(16)10(8-18-20)15(23)19-11(12(21)14(17)22)7-9-5-3-2-4-6-9;8-6(9)5-2-1-3-7-4-5/h2-10,12,16,18,26H,11H2,1H3,(H2,21,27)(H,24,28);2-6,8,11-12,21H,7H2,1H3,(H2,17,22)(H,19,23);1-4,8-9H/t16-,18?;11-,12?;/m00./s1
• InChIKey: HYVVJHDNYIEZKJ-SHOYURCJSA-N
• XLogP: -0.20
• TPSA: 286.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.57
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid?

The IUPAC name of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid (CID 167587318) is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid.

What is the SMILES notation for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid?

The canonical SMILES for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid is Cn1ncc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)c1-c1ccncc1.Cn1ncc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)c1Br.OB(O)c1cccnc1.

What is the InChIKey of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid?

The InChIKey is HYVVJHDNYIEZKJ-SHOYURCJSA-N. The full InChI is InChI=1S/C20H21N5O3.C15H17BrN4O3.C5H6BNO2/c1-25-17(14-7-9-22-10-8-14)15(12-23-25)20(28)24-16(18(26)19(21)27)11-13-5-3-2-4-6-13;1-20-13(16)10(8-18-20)15(23)19-11(12(21)14(17)22)7-9-5-3-2-4-6-9;8-6(9)5-2-1-3-7-4-5/h2-10,12,16,18,26H,11H2,1H3,(H2,21,27)(H,24,28);2-6,8,11-12,21H,7H2,1H3,(H2,17,22)(H,19,23);1-4,8-9H/t16-,18?;11-,12?;/m00./s1.

What are the key properties of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid?

N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid has a molecular weight of 883.57 g/mol, XLogP of -0.20, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid is sourced from PubChem (CID 167587318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).