N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide

C28H54N6O9 — CID 154585426

About N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide

N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide (PubChem CID 154585426) has the molecular formula C28H54N6O9 and a molecular weight of 618.77 g/mol. Its IUPAC name is N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide.

Molecular Properties

• Compound Name: N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
• PubChem CID: 154585426
• Molecular Formula: C28H54N6O9
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.40
• IUPAC Name: N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
• SMILES: CCC(O)CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
• InChI: InChI=1S/C28H54N6O9/c1-2-23(35)22-28(40)34(43)21-11-5-8-18-31-25(37)13-15-27(39)33(42)20-10-4-7-17-30-24(36)12-14-26(38)32(41)19-9-3-6-16-29/h23,35,41-43H,2-22,29H2,1H3,(H,30,36)(H,31,37)
• InChIKey: FJFHGAMWVDNYQQ-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 226.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide?

The IUPAC name of N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide (CID 154585426) is N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide.

What is the SMILES notation for N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide?

The canonical SMILES for N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide is CCC(O)CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.

What is the InChIKey of N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide?

The InChIKey is FJFHGAMWVDNYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N6O9/c1-2-23(35)22-28(40)34(43)21-11-5-8-18-31-25(37)13-15-27(39)33(42)20-10-4-7-17-30-24(36)12-14-26(38)32(41)19-9-3-6-16-29/h23,35,41-43H,2-22,29H2,1H3,(H,30,36)(H,31,37).

What are the key properties of N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide?

N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide has a molecular weight of 618.77 g/mol, XLogP of 1.06, 26 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide is sourced from PubChem (CID 154585426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).