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

C31H43N3O6 — CID 6672999

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

N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide (PubChem CID 6672999) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide.

Molecular Properties

• Compound Name: N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide
• PubChem CID: 6672999
• Molecular Formula: C31H43N3O6
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.32
• IUPAC Name: N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide
• SMILES: O=C(CCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C31H43N3O6/c35-22-24-11-13-25(14-12-24)28-19-27(21-34-17-4-2-1-3-5-18-34)39-31(40-28)26-15-9-23(10-16-26)20-32-29(36)7-6-8-30(37)33-38/h9-16,27-28,31,35,38H,1-8,17-22H2,(H,32,36)(H,33,37)/t27-,28+,31+/m1/s1
• InChIKey: ZHEMHCOMFOFUDX-XHWIWGEHSA-N
• XLogP: 4.28
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide?

The IUPAC name of N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide (CID 6672999) is N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide.

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

The canonical SMILES for N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide is O=C(CCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is ZHEMHCOMFOFUDX-XHWIWGEHSA-N. The full InChI is InChI=1S/C31H43N3O6/c35-22-24-11-13-25(14-12-24)28-19-27(21-34-17-4-2-1-3-5-18-34)39-31(40-28)26-15-9-23(10-16-26)20-32-29(36)7-6-8-30(37)33-38/h9-16,27-28,31,35,38H,1-8,17-22H2,(H,32,36)(H,33,37)/t27-,28+,31+/m1/s1.

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

N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide has a molecular weight of 553.70 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxypentanediamide is sourced from PubChem (CID 6672999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).