4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid

C27H49N7O4 — CID 24983168

About 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid

4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid (PubChem CID 24983168) has the molecular formula C27H49N7O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid
• PubChem CID: 24983168
• Molecular Formula: C27H49N7O4
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.38
• IUPAC Name: 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid
• SMILES: NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCC(=O)O)nn1
• InChI: InChI=1S/C27H49N7O4/c28-16-9-8-13-24(34-22-23(31-32-34)12-11-15-26(36)37)27(38)30-17-10-6-4-2-1-3-5-7-14-25(35)33-20-18-29-19-21-33/h22,24,29H,1-21,28H2,(H,30,38)(H,36,37)/t24-/m0/s1
• InChIKey: HUPTUBNVJZIWHC-DEOSSOPVSA-N
• XLogP: 2.41
• TPSA: 155.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid?

The IUPAC name of 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid (CID 24983168) is 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid.

What is the SMILES notation for 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid?

The canonical SMILES for 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid is NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCC(=O)O)nn1.

What is the InChIKey of 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid?

The InChIKey is HUPTUBNVJZIWHC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H49N7O4/c28-16-9-8-13-24(34-22-23(31-32-34)12-11-15-26(36)37)27(38)30-17-10-6-4-2-1-3-5-7-14-25(35)33-20-18-29-19-21-33/h22,24,29H,1-21,28H2,(H,30,38)(H,36,37)/t24-/m0/s1.

What are the key properties of 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid?

4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid has a molecular weight of 535.73 g/mol, XLogP of 2.41, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid is sourced from PubChem (CID 24983168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).