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

C37H38N4O6 — CID 3556158

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

N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide (PubChem CID 3556158) has the molecular formula C37H38N4O6 and a molecular weight of 634.73 g/mol. Its IUPAC name is N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide
• PubChem CID: 3556158
• Molecular Formula: C37H38N4O6
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.28
• IUPAC Name: N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide
• SMILES: O=C(CCCC(=O)NCc1cccc(-c2cccc(C3OC(Cn4cnc5ccccc54)CC(c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C37H38N4O6/c42-23-25-14-16-27(17-15-25)34-20-31(22-41-24-39-32-10-1-2-11-33(32)41)46-37(47-34)30-9-4-8-29(19-30)28-7-3-6-26(18-28)21-38-35(43)12-5-13-36(44)40-45/h1-4,6-11,14-19,24,31,34,37,42,45H,5,12-13,20-23H2,(H,38,43)(H,40,44)
• InChIKey: MWTCJVUIIKVVKE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 134.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.73
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-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

The IUPAC name of N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide (CID 3556158) is N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide.

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

The canonical SMILES for N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide is O=C(CCCC(=O)NCc1cccc(-c2cccc(C3OC(Cn4cnc5ccccc54)CC(c4ccc(CO)cc4)O3)c2)c1)NO.

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

The InChIKey is MWTCJVUIIKVVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O6/c42-23-25-14-16-27(17-15-25)34-20-31(22-41-24-39-32-10-1-2-11-33(32)41)46-37(47-34)30-9-4-8-29(19-30)28-7-3-6-26(18-28)21-38-35(43)12-5-13-36(44)40-45/h1-4,6-11,14-19,24,31,34,37,42,45H,5,12-13,20-23H2,(H,38,43)(H,40,44).

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

N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide has a molecular weight of 634.73 g/mol, XLogP of 5.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide is sourced from PubChem (CID 3556158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).