[(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid

C26H39BN4O5 — CID 74765724

About [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 74765724) has the molecular formula C26H39BN4O5 and a molecular weight of 498.43 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 74765724
• Molecular Formula: C26H39BN4O5
• Molecular Weight: 498.43 g/mol
• Exact Mass: 498.30
• IUPAC Name: [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid
• SMILES: CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)B(O)O
• InChI: InChI=1S/C26H39BN4O5/c1-17(2)15-24(27(35)36)31-25(33)22(13-6-7-14-28)30-26(34)23(29-18(3)32)16-20-11-8-10-19-9-4-5-12-21(19)20/h4-5,8-12,17,22-24,35-36H,6-7,13-16,28H2,1-3H3,(H,29,32)(H,30,34)(H,31,33)/t22-,23-,24-/m0/s1
• InChIKey: ZEFQNCKLENVHGI-HJOGWXRNSA-N
• XLogP: 1.04
• TPSA: 153.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.43
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid (CID 74765724) is [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid is CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)B(O)O.

What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid?

The InChIKey is ZEFQNCKLENVHGI-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H39BN4O5/c1-17(2)15-24(27(35)36)31-25(33)22(13-6-7-14-28)30-26(34)23(29-18(3)32)16-20-11-8-10-19-9-4-5-12-21(19)20/h4-5,8-12,17,22-24,35-36H,6-7,13-16,28H2,1-3H3,(H,29,32)(H,30,34)(H,31,33)/t22-,23-,24-/m0/s1.

What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid?

[(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 498.43 g/mol, XLogP of 1.04, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 74765724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).