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

C32H39N3O6S — CID 6672864

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

N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (PubChem CID 6672864) has the molecular formula C32H39N3O6S and a molecular weight of 593.75 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• PubChem CID: 6672864
• Molecular Formula: C32H39N3O6S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.26
• IUPAC Name: N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3ccccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C32H39N3O6S/c36-21-24-12-14-25(15-13-24)28-19-27(22-42-31-9-5-6-18-33-31)40-32(41-28)26-16-10-23(11-17-26)20-34-29(37)7-3-1-2-4-8-30(38)35-39/h5-6,9-18,27-28,32,36,39H,1-4,7-8,19-22H2,(H,34,37)(H,35,38)/t27-,28+,32+/m1/s1
• InChIKey: LPSKNURUYMNCQJ-CPEGRYNBSA-N
• XLogP: 5.37
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	5.37
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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (CID 6672864) is N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is O=C(CCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3ccccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is LPSKNURUYMNCQJ-CPEGRYNBSA-N. The full InChI is InChI=1S/C32H39N3O6S/c36-21-24-12-14-25(15-13-24)28-19-27(22-42-31-9-5-6-18-33-31)40-32(41-28)26-16-10-23(11-17-26)20-34-29(37)7-3-1-2-4-8-30(38)35-39/h5-6,9-18,27-28,32,36,39H,1-4,7-8,19-22H2,(H,34,37)(H,35,38)/t27-,28+,32+/m1/s1.

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

N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide has a molecular weight of 593.75 g/mol, XLogP of 5.37, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6672864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).