N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide

C25H48N6O8 — CID 87396043

About N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide

N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide (PubChem CID 87396043) has the molecular formula C25H48N6O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide
• PubChem CID: 87396043
• Molecular Formula: C25H48N6O8
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.35
• IUPAC Name: N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide
• SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)NOCCCCCN
• InChI: InChI=1S/C25H48N6O8/c1-21(32)30(37)18-8-3-6-17-28-23(34)13-14-25(36)31(38)19-9-4-7-16-27-22(33)11-12-24(35)29-39-20-10-2-5-15-26/h37-38H,2-20,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)
• InChIKey: FAVOZJDEYMZENY-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 203.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide?

The IUPAC name of N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide (CID 87396043) is N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide.

What is the SMILES notation for N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide?

The canonical SMILES for N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)NOCCCCCN.

What is the InChIKey of N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide?

The InChIKey is FAVOZJDEYMZENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N6O8/c1-21(32)30(37)18-8-3-6-17-28-23(34)13-14-25(36)31(38)19-9-4-7-16-27-22(33)11-12-24(35)29-39-20-10-2-5-15-26/h37-38H,2-20,26H2,1H3,(H,27,33)(H,28,34)(H,29,35).

What are the key properties of N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide?

N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide has a molecular weight of 560.69 g/mol, XLogP of 0.75, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide is sourced from PubChem (CID 87396043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).