N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

C38H44N4O6 — CID 4315881

About N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 4315881) has the molecular formula C38H44N4O6 and a molecular weight of 652.79 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 4315881
• Molecular Formula: C38H44N4O6
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.33
• IUPAC Name: N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCC(=O)NO)c3)cc2)O1
• InChI: InChI=1S/C38H44N4O6/c1-42(21-19-33-8-2-3-20-39-33)25-34-23-35(30-13-11-27(26-43)12-14-30)48-38(47-34)31-17-15-29(16-18-31)32-7-4-6-28(22-32)24-40-36(44)9-5-10-37(45)41-46/h2-4,6-8,11-18,20,22,34-35,38,43,46H,5,9-10,19,21,23-26H2,1H3,(H,40,44)(H,41,45)
• InChIKey: GAYOOECPKVVJLI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 133.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 4315881) is N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

What is the SMILES notation for N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The canonical SMILES for N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is CN(CCc1ccccn1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCC(=O)NO)c3)cc2)O1.

What is the InChIKey of N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The InChIKey is GAYOOECPKVVJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O6/c1-42(21-19-33-8-2-3-20-39-33)25-34-23-35(30-13-11-27(26-43)12-14-30)48-38(47-34)31-17-15-29(16-18-31)32-7-4-6-28(22-32)24-40-36(44)9-5-10-37(45)41-46/h2-4,6-8,11-18,20,22,34-35,38,43,46H,5,9-10,19,21,23-26H2,1H3,(H,40,44)(H,41,45).

What are the key properties of N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 652.79 g/mol, XLogP of 5.25, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 4315881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).