N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide

C36H62N6O9 — CID 42599400

About N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide

N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide (PubChem CID 42599400) has the molecular formula C36H62N6O9 and a molecular weight of 722.92 g/mol. Its IUPAC name is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide.

Molecular Properties

• Compound Name: N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
• PubChem CID: 42599400
• Molecular Formula: C36H62N6O9
• Molecular Weight: 722.92 g/mol
• Exact Mass: 722.46
• IUPAC Name: N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
• SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C36H62N6O9/c1-27(43)40(49)18-8-2-5-15-37-31(44)11-13-33(46)41(50)19-9-3-6-16-38-32(45)12-14-34(47)42(51)20-10-4-7-17-39-35(48)36-24-28-21-29(25-36)23-30(22-28)26-36/h28-30,49-51H,2-26H2,1H3,(H,37,44)(H,38,45)(H,39,48)
• InChIKey: JKDZVYIETMKGIY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 208.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.92
LogP ≤ 5	3.30
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-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide?

The IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide (CID 42599400) is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide.

What is the SMILES notation for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide?

The canonical SMILES for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide?

The InChIKey is JKDZVYIETMKGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N6O9/c1-27(43)40(49)18-8-2-5-15-37-31(44)11-13-33(46)41(50)19-9-3-6-16-38-32(45)12-14-34(47)42(51)20-10-4-7-17-39-35(48)36-24-28-21-29(25-36)23-30(22-28)26-36/h28-30,49-51H,2-26H2,1H3,(H,37,44)(H,38,45)(H,39,48).

What are the key properties of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide?

N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide has a molecular weight of 722.92 g/mol, XLogP of 3.30, 25 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-[5-(adamantane-1-carbonylamino)pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide is sourced from PubChem (CID 42599400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).