N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide

C31H43N3O7 — CID 3981885

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

N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (PubChem CID 3981885) 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-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• PubChem CID: 3981885
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• SMILES: COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCC(=O)NO)cc2)O1
• InChI: InChI=1S/C31H43N3O7/c1-39-21-26-5-4-16-34(26)19-27-17-28(24-12-10-23(20-35)11-13-24)41-31(40-27)25-14-8-22(9-15-25)18-32-29(36)6-2-3-7-30(37)33-38/h8-15,26-28,31,35,38H,2-7,16-21H2,1H3,(H,32,36)(H,33,37)
• InChIKey: OTLSGIPWRWNBMU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• 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	3.52
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'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (CID 3981885) is N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCC(=O)NO)cc2)O1.

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

The InChIKey is OTLSGIPWRWNBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-39-21-26-5-4-16-34(26)19-27-17-28(24-12-10-23(20-35)11-13-24)41-31(40-27)25-14-8-22(9-15-25)18-32-29(36)6-2-3-7-30(37)33-38/h8-15,26-28,31,35,38H,2-7,16-21H2,1H3,(H,32,36)(H,33,37).

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

N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide has a molecular weight of 569.70 g/mol, XLogP of 3.52, 14 rotatable bonds, 4 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-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 3981885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).