N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide

C36H40Cl2N4O6 — CID 6677424

About N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide

N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (PubChem CID 6677424) has the molecular formula C36H40Cl2N4O6 and a molecular weight of 695.64 g/mol. Its IUPAC name is N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• PubChem CID: 6677424
• Molecular Formula: C36H40Cl2N4O6
• Molecular Weight: 695.64 g/mol
• Exact Mass: 694.23
• IUPAC Name: N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](Cn3cnc(Cl)c3Cl)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C36H40Cl2N4O6/c37-34-35(38)42(23-40-34)21-29-19-31(26-13-11-24(22-43)12-14-26)48-36(47-29)27-17-15-25(16-18-27)30-8-6-5-7-28(30)20-39-32(44)9-3-1-2-4-10-33(45)41-46/h5-8,11-18,23,29,31,36,43,46H,1-4,9-10,19-22H2,(H,39,44)(H,41,45)/t29-,31+,36+/m0/s1
• InChIKey: RTAJCRUQCRNGNU-QCVXTWCJSA-N
• XLogP: 7.06
• TPSA: 134.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.64
LogP ≤ 5	7.06
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-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (CID 6677424) is N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](Cn3cnc(Cl)c3Cl)C[C@H](c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The InChIKey is RTAJCRUQCRNGNU-QCVXTWCJSA-N. The full InChI is InChI=1S/C36H40Cl2N4O6/c37-34-35(38)42(23-40-34)21-29-19-31(26-13-11-24(22-43)12-14-26)48-36(47-29)27-17-15-25(16-18-27)30-8-6-5-7-28(30)20-39-32(44)9-3-1-2-4-10-33(45)41-46/h5-8,11-18,23,29,31,36,43,46H,1-4,9-10,19-22H2,(H,39,44)(H,41,45)/t29-,31+,36+/m0/s1.

What are the key properties of N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide has a molecular weight of 695.64 g/mol, XLogP of 7.06, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2S,4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 6677424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).