N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide

C31H34N4O6 — CID 4222445

About N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide

N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide (PubChem CID 4222445) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide.

Molecular Properties

• Compound Name: N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide
• PubChem CID: 4222445
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide
• SMILES: O=C(CCCC(=O)NCc1ccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C31H34N4O6/c36-19-22-10-12-23(13-11-22)28-16-25(18-35-20-33-26-4-1-2-5-27(26)35)40-31(41-28)24-14-8-21(9-15-24)17-32-29(37)6-3-7-30(38)34-39/h1-2,4-5,8-15,20,25,28,31,36,39H,3,6-7,16-19H2,(H,32,37)(H,34,38)
• InChIKey: SPBPDBVMOLXZKM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 134.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.07
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-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide?

The IUPAC name of N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide (CID 4222445) is N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide.

What is the SMILES notation for N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide?

The canonical SMILES for N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide is O=C(CCCC(=O)NCc1ccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide?

The InChIKey is SPBPDBVMOLXZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c36-19-22-10-12-23(13-11-22)28-16-25(18-35-20-33-26-4-1-2-5-27(26)35)40-31(41-28)24-14-8-21(9-15-24)17-32-29(37)6-3-7-30(38)34-39/h1-2,4-5,8-15,20,25,28,31,36,39H,3,6-7,16-19H2,(H,32,37)(H,34,38).

What are the key properties of N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide?

N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide has a molecular weight of 558.64 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide is sourced from PubChem (CID 4222445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).