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

C33H38N4O6 — CID 6676965

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

N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide (PubChem CID 6676965) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide
• PubChem CID: 6676965
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide
• SMILES: O=C(CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](Cn3cnc4ccccc43)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C33H38N4O6/c38-21-24-12-14-25(15-13-24)30-18-27(20-37-22-35-28-6-4-5-7-29(28)37)42-33(43-30)26-16-10-23(11-17-26)19-34-31(39)8-2-1-3-9-32(40)36-41/h4-7,10-17,22,27,30,33,38,41H,1-3,8-9,18-21H2,(H,34,39)(H,36,40)/t27-,30+,33+/m0/s1
• InChIKey: JDPSXLXRYLWPKG-LTXBTDFWSA-N
• XLogP: 4.85
• TPSA: 134.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide (CID 6676965) is N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide.

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

The canonical SMILES for N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](Cn3cnc4ccccc43)C[C@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is JDPSXLXRYLWPKG-LTXBTDFWSA-N. The full InChI is InChI=1S/C33H38N4O6/c38-21-24-12-14-25(15-13-24)30-18-27(20-37-22-35-28-6-4-5-7-29(28)37)42-33(43-30)26-16-10-23(11-17-26)19-34-31(39)8-2-1-3-9-32(40)36-41/h4-7,10-17,22,27,30,33,38,41H,1-3,8-9,18-21H2,(H,34,39)(H,36,40)/t27-,30+,33+/m0/s1.

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

N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide has a molecular weight of 586.69 g/mol, XLogP of 4.85, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 6676965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).