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

C30H34N2O6S — CID 6672783

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

N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (PubChem CID 6672783) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• PubChem CID: 6672783
• Molecular Formula: C30H34N2O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.21
• IUPAC Name: N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• SMILES: O=C(CCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C30H34N2O6S/c33-19-22-11-13-23(14-12-22)27-17-25(20-39-26-5-2-1-3-6-26)37-30(38-27)24-15-9-21(10-16-24)18-31-28(34)7-4-8-29(35)32-36/h1-3,5-6,9-16,25,27,30,33,36H,4,7-8,17-20H2,(H,31,34)(H,32,35)/t25-,27+,30+/m1/s1
• InChIKey: DIRSRWRKBQCXJS-DILYWTOHSA-N
• XLogP: 4.81
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (CID 6672783) is N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is O=C(CCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3ccccc3)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-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide?

The InChIKey is DIRSRWRKBQCXJS-DILYWTOHSA-N. The full InChI is InChI=1S/C30H34N2O6S/c33-19-22-11-13-23(14-12-22)27-17-25(20-39-26-5-2-1-3-6-26)37-30(38-27)24-15-9-21(10-16-24)18-31-28(34)7-4-8-29(35)32-36/h1-3,5-6,9-16,25,27,30,33,36H,4,7-8,17-20H2,(H,31,34)(H,32,35)/t25-,27+,30+/m1/s1.

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

N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide has a molecular weight of 550.68 g/mol, XLogP of 4.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 6672783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).