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

C28H32Cl2N4O6 — CID 6673785

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

N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide (PubChem CID 6673785) has the molecular formula C28H32Cl2N4O6 and a molecular weight of 591.49 g/mol. Its IUPAC name is N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
• PubChem CID: 6673785
• Molecular Formula: C28H32Cl2N4O6
• Molecular Weight: 591.49 g/mol
• Exact Mass: 590.17
• IUPAC Name: N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
• SMILES: O=C(CCCCCC(=O)Nc1ccc([C@H]2O[C@@H](Cn3cnc(Cl)c3Cl)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C28H32Cl2N4O6/c29-26-27(30)34(17-31-26)15-22-14-23(19-8-6-18(16-35)7-9-19)40-28(39-22)20-10-12-21(13-11-20)32-24(36)4-2-1-3-5-25(37)33-38/h6-13,17,22-23,28,35,38H,1-5,14-16H2,(H,32,36)(H,33,37)/t22-,23+,28+/m1/s1
• InChIKey: MLGYAGJUXGSYEK-IWHLBADBSA-N
• XLogP: 5.32
• TPSA: 134.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.49
LogP ≤ 5	5.32
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-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide?

The IUPAC name of N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide (CID 6673785) is N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide.

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

The canonical SMILES for N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)Nc1ccc([C@H]2O[C@@H](Cn3cnc(Cl)c3Cl)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is MLGYAGJUXGSYEK-IWHLBADBSA-N. The full InChI is InChI=1S/C28H32Cl2N4O6/c29-26-27(30)34(17-31-26)15-22-14-23(19-8-6-18(16-35)7-9-19)40-28(39-22)20-10-12-21(13-11-20)32-24(36)4-2-1-3-5-25(37)33-38/h6-13,17,22-23,28,35,38H,1-5,14-16H2,(H,32,36)(H,33,37)/t22-,23+,28+/m1/s1.

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

N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide has a molecular weight of 591.49 g/mol, XLogP of 5.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 6673785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).