[(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid

C21H40BN7O5 — CID 143005394

About [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 143005394) has the molecular formula C21H40BN7O5 and a molecular weight of 481.41 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 143005394
• Molecular Formula: C21H40BN7O5
• Molecular Weight: 481.41 g/mol
• Exact Mass: 481.32
• IUPAC Name: [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)NN=O)NC(=O)CCCCCCCCC#N)B(O)O
• InChI: InChI=1S/C21H40BN7O5/c1-16(2)15-18(22(32)33)27-20(31)17(11-10-14-25-21(24)28-29-34)26-19(30)12-8-6-4-3-5-7-9-13-23/h16-18,32-33H,3-12,14-15H2,1-2H3,(H,26,30)(H,27,31)(H3,24,25,28,34)/t17-,18-/m0/s1
• InChIKey: AJPHXYZPSSRYKO-ROUUACIJSA-N
• XLogP: 1.02
• TPSA: 202.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.41
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid (CID 143005394) is [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)NN=O)NC(=O)CCCCCCCCC#N)B(O)O.

What is the InChIKey of [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid?

The InChIKey is AJPHXYZPSSRYKO-ROUUACIJSA-N. The full InChI is InChI=1S/C21H40BN7O5/c1-16(2)15-18(22(32)33)27-20(31)17(11-10-14-25-21(24)28-29-34)26-19(30)12-8-6-4-3-5-7-9-13-23/h16-18,32-33H,3-12,14-15H2,1-2H3,(H,26,30)(H,27,31)(H3,24,25,28,34)/t17-,18-/m0/s1.

What are the key properties of [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid?

[(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 481.41 g/mol, XLogP of 1.02, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 143005394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).