[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid

C29H35BN4O6 — CID 147280744

About [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 147280744) has the molecular formula C29H35BN4O6 and a molecular weight of 546.43 g/mol. Its IUPAC name is [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 147280744
• Molecular Formula: C29H35BN4O6
• Molecular Weight: 546.43 g/mol
• Exact Mass: 546.26
• IUPAC Name: [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)Cc1ccc(O)cc1)B(O)O
• InChI: InChI=1S/C29H35BN4O6/c1-19(2)14-27(30(39)40)34-28(37)22(15-21-8-10-23(35)11-9-21)17-26(36)24(16-20-6-4-3-5-7-20)33-29(38)25-18-31-12-13-32-25/h3-13,18-19,22,24,27,35,39-40H,14-17H2,1-2H3,(H,33,38)(H,34,37)/t22-,24+,27+/m1/s1
• InChIKey: CSGDGYBAGZQKSW-SHQBLQIYSA-N
• XLogP: 1.88
• TPSA: 161.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
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 [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid (CID 147280744) is [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)Cc1ccc(O)cc1)B(O)O.

What is the InChIKey of [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid?

The InChIKey is CSGDGYBAGZQKSW-SHQBLQIYSA-N. The full InChI is InChI=1S/C29H35BN4O6/c1-19(2)14-27(30(39)40)34-28(37)22(15-21-8-10-23(35)11-9-21)17-26(36)24(16-20-6-4-3-5-7-20)33-29(38)25-18-31-12-13-32-25/h3-13,18-19,22,24,27,35,39-40H,14-17H2,1-2H3,(H,33,38)(H,34,37)/t22-,24+,27+/m1/s1.

What are the key properties of [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid?

[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 546.43 g/mol, XLogP of 1.88, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 147280744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).