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

C43H49N5O7 — CID 4012400

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

N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 4012400) has the molecular formula C43H49N5O7 and a molecular weight of 747.89 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 4012400
• Molecular Formula: C43H49N5O7
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.36
• IUPAC Name: N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: O=C(CCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1)NO
• InChI: InChI=1S/C43H49N5O7/c49-28-29-12-14-32(15-13-29)39-25-36(27-47-22-20-35(21-23-47)48-38-9-2-1-8-37(38)45-43(48)52)54-42(55-39)33-18-16-31(17-19-33)34-7-5-6-30(24-34)26-44-40(50)10-3-4-11-41(51)46-53/h1-2,5-9,12-19,24,35-36,39,42,49,53H,3-4,10-11,20-23,25-28H2,(H,44,50)(H,45,52)(H,46,51)
• InChIKey: BFPKKLZVPCVYNS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 158.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	6.05
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-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 4012400) is N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is O=C(CCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1)NO.

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

The InChIKey is BFPKKLZVPCVYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N5O7/c49-28-29-12-14-32(15-13-29)39-25-36(27-47-22-20-35(21-23-47)48-38-9-2-1-8-37(38)45-43(48)52)54-42(55-39)33-18-16-31(17-19-33)34-7-5-6-30(24-34)26-44-40(50)10-3-4-11-41(51)46-53/h1-2,5-9,12-19,24,35-36,39,42,49,53H,3-4,10-11,20-23,25-28H2,(H,44,50)(H,45,52)(H,46,51).

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

N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 747.89 g/mol, XLogP of 6.05, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 4012400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).