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

C31H37N3O6S — CID 4650749

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

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 4650749) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 4650749
• Molecular Formula: C31H37N3O6S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.24
• IUPAC Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1ccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C31H37N3O6S/c35-20-22-10-12-23(13-11-22)27-19-26(21-41-30-9-5-6-18-32-30)39-31(40-27)24-14-16-25(17-15-24)33-28(36)7-3-1-2-4-8-29(37)34-38/h5-6,9-18,26-27,31,35,38H,1-4,7-8,19-21H2,(H,33,36)(H,34,37)
• InChIKey: KGRWNKJFLQAYHZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	5.70
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-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide (CID 4650749) is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide.

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

The canonical SMILES for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide is O=C(CCCCCCC(=O)Nc1ccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is KGRWNKJFLQAYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6S/c35-20-22-10-12-23(13-11-22)27-19-26(21-41-30-9-5-6-18-32-30)39-31(40-27)24-14-16-25(17-15-24)33-28(36)7-3-1-2-4-8-29(37)34-38/h5-6,9-18,26-27,31,35,38H,1-4,7-8,19-21H2,(H,33,36)(H,34,37).

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

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 579.72 g/mol, XLogP of 5.70, 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-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 4650749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).