N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide

C23H40N6O8 — CID 163113787

About N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide

N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide (PubChem CID 163113787) has the molecular formula C23H40N6O8 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide.

Molecular Properties

• Compound Name: N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide
• PubChem CID: 163113787
• Molecular Formula: C23H40N6O8
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.29
• IUPAC Name: N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide
• SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CC=CCCNC(=O)CCC(=O)N(O)C=CCN
• InChI: InChI=1S/C23H40N6O8/c1-19(30)27(35)16-6-2-4-14-25-20(31)9-11-22(33)28(36)17-7-3-5-15-26-21(32)10-12-23(34)29(37)18-8-13-24/h3,7-8,18,35-37H,2,4-6,9-17,24H2,1H3,(H,25,31)(H,26,32)
• InChIKey: TWGKQLSHSDDMAW-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 205.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	0.04
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide?

The IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide (CID 163113787) is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide.

What is the SMILES notation for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide?

The canonical SMILES for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CC=CCCNC(=O)CCC(=O)N(O)C=CCN.

What is the InChIKey of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide?

The InChIKey is TWGKQLSHSDDMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O8/c1-19(30)27(35)16-6-2-4-14-25-20(31)9-11-22(33)28(36)17-7-3-5-15-26-21(32)10-12-23(34)29(37)18-8-13-24/h3,7-8,18,35-37H,2,4-6,9-17,24H2,1H3,(H,25,31)(H,26,32).

What are the key properties of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide?

N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide has a molecular weight of 528.61 g/mol, XLogP of 0.04, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[3-aminoprop-1-enyl(hydroxy)amino]-4-oxobutanoyl]amino]pent-2-enyl]-N'-hydroxybutanediamide is sourced from PubChem (CID 163113787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).