N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide

C31H43N3O7 — CID 5207825

About N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide

N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (PubChem CID 5207825) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• PubChem CID: 5207825
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C31H43N3O7/c35-21-23-9-11-24(12-10-23)28-17-27(20-34-16-15-26(36)19-34)40-31(41-28)25-13-7-22(8-14-25)18-32-29(37)5-3-1-2-4-6-30(38)33-39/h7-14,26-28,31,35-36,39H,1-6,15-21H2,(H,32,37)(H,33,38)
• InChIKey: AAJZETGWMIKXNO-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
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'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (CID 5207825) is N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

What is the SMILES notation for N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The canonical SMILES for N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is O=C(CCCCCCC(=O)NCc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The InChIKey is AAJZETGWMIKXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O7/c35-21-23-9-11-24(12-10-23)28-17-27(20-34-16-15-26(36)19-34)40-31(41-28)25-13-7-22(8-14-25)18-32-29(37)5-3-1-2-4-6-30(38)33-39/h7-14,26-28,31,35-36,39H,1-6,15-21H2,(H,32,37)(H,33,38).

What are the key properties of N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide has a molecular weight of 569.70 g/mol, XLogP of 3.25, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is sourced from PubChem (CID 5207825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).