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

C26H34N2O6S — CID 125032751

IUPACN'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CS)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
InChIInChI=1S/C26H34N2O6S/c29-16-18-7-9-19(10-8-18)23-15-22(17-35)33-26(34-23)20-11-13-21(14-12-20)27-24(30)5-3-1-2-4-6-25(31)28-32/h7-14,22-23,26,29,32,35H,1-6,15-17H2,(H,27,30)(H,28,31)/t22-,23+,26+/m1/s1
InChIKeyHNHPCOMCQVDBBZ-UMFSSWHCSA-N
MW502.63 g/mol
LogP4.44
Rot. Bonds12

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

N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 125032751) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
PubChem CID125032751
Molecular FormulaC26H34N2O6S
Molecular Weight502.63 g/mol
Exact Mass502.21
IUPAC NameN'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CS)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
InChIInChI=1S/C26H34N2O6S/c29-16-18-7-9-19(10-8-18)23-15-22(17-35)33-26(34-23)20-11-13-21(14-12-20)27-24(30)5-3-1-2-4-6-25(31)28-32/h7-14,22-23,26,29,32,35H,1-6,15-17H2,(H,27,30)(H,28,31)/t22-,23+,26+/m1/s1
InChIKeyHNHPCOMCQVDBBZ-UMFSSWHCSA-N
XLogP4.44
TPSA117.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-N-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6675945
N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6676017
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6672777
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 5127043
N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
CID 3327241
N-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
CID 6673785
N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
CID 6678678
N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
CID 4662833
4-[[2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3993508
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 4650749
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6673713
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 3443882

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?
The IUPAC name of N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide (CID 125032751) is N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide is O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CS)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-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?
The InChIKey is HNHPCOMCQVDBBZ-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H34N2O6S/c29-16-18-7-9-19(10-8-18)23-15-22(17-35)33-26(34-23)20-11-13-21(14-12-20)27-24(30)5-3-1-2-4-6-25(31)28-32/h7-14,22-23,26,29,32,35H,1-6,15-17H2,(H,27,30)(H,28,31)/t22-,23+,26+/m1/s1.
What are the key properties of N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 502.63 g/mol, XLogP of 4.44, 12 rotatable bonds, 5 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-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 125032751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).