N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide

C36H40N4O6S — CID 4566428

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

N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 4566428) has the molecular formula C36H40N4O6S and a molecular weight of 656.81 g/mol. Its IUPAC name is N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 4566428
• Molecular Formula: C36H40N4O6S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.27
• IUPAC Name: N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: O=C(CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3ncccn3)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C36H40N4O6S/c41-23-25-11-13-27(14-12-25)32-21-30(24-47-36-37-19-6-20-38-36)45-35(46-32)28-17-15-26(16-18-28)31-8-5-4-7-29(31)22-39-33(42)9-2-1-3-10-34(43)40-44/h4-8,11-20,30,32,35,41,44H,1-3,9-10,21-24H2,(H,39,42)(H,40,43)
• InChIKey: CPZULOZHNMYVEX-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 4566428) is N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is O=C(CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3ncccn3)CC(c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is CPZULOZHNMYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6S/c41-23-25-11-13-27(14-12-25)32-21-30(24-47-36-37-19-6-20-38-36)45-35(46-32)28-17-15-26(16-18-28)31-8-5-4-7-29(31)22-39-33(42)9-2-1-3-10-34(43)40-44/h4-8,11-20,30,32,35,41,44H,1-3,9-10,21-24H2,(H,39,42)(H,40,43).

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

N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 656.81 g/mol, XLogP of 6.05, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 4566428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).