N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide

C37H45N5O7 — CID 4591325

About N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide

N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (PubChem CID 4591325) has the molecular formula C37H45N5O7 and a molecular weight of 671.79 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• PubChem CID: 4591325
• Molecular Formula: C37H45N5O7
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.33
• IUPAC Name: N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• SMILES: O=C(CCCCC(=O)NCc1ccc(C2OC(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C37H45N5O7/c43-24-26-11-13-27(14-12-26)33-21-30(23-41-19-17-29(18-20-41)42-32-6-2-1-5-31(32)39-37(42)46)48-36(49-33)28-15-9-25(10-16-28)22-38-34(44)7-3-4-8-35(45)40-47/h1-2,5-6,9-16,29-30,33,36,43,47H,3-4,7-8,17-24H2,(H,38,44)(H,39,46)(H,40,45)
• InChIKey: DPJJHSPFKUMNJF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 158.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
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'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (CID 4591325) is N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

What is the SMILES notation for N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The canonical SMILES for N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is O=C(CCCCC(=O)NCc1ccc(C2OC(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC(c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The InChIKey is DPJJHSPFKUMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O7/c43-24-26-11-13-27(14-12-26)33-21-30(23-41-19-17-29(18-20-41)42-32-6-2-1-5-31(32)39-37(42)46)48-36(49-33)28-15-9-25(10-16-28)22-38-34(44)7-3-4-8-35(45)40-47/h1-2,5-6,9-16,29-30,33,36,43,47H,3-4,7-8,17-24H2,(H,38,44)(H,39,46)(H,40,45).

What are the key properties of N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide has a molecular weight of 671.79 g/mol, XLogP of 4.39, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 4591325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).