N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide

C21H38N4O6 — CID 102368982

IUPACN-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C21H38N4O6/c1-2-3-4-5-6-7-8-9-10-11-17(27)22-12-15-13-25(24-23-15)21-20(30)19(29)18(28)16(14-26)31-21/h13,16,18-21,26,28-30H,2-12,14H2,1H3,(H,22,27)/t16-,18-,19+,20-,21-/m1/s1
InChIKeyCNHPSKCLRRPARC-QNDFHXLGSA-N
MW442.56 g/mol
LogP0.79
Rot. Bonds14

About N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide

N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide (PubChem CID 102368982) has the molecular formula C21H38N4O6 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide.

Molecular Properties

Compound NameN-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide
PubChem CID102368982
Molecular FormulaC21H38N4O6
Molecular Weight442.56 g/mol
Exact Mass442.28
IUPAC NameN-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C21H38N4O6/c1-2-3-4-5-6-7-8-9-10-11-17(27)22-12-15-13-25(24-23-15)21-20(30)19(29)18(28)16(14-26)31-21/h13,16,18-21,26,28-30H,2-12,14H2,1H3,(H,22,27)/t16-,18-,19+,20-,21-/m1/s1
InChIKeyCNHPSKCLRRPARC-QNDFHXLGSA-N
XLogP0.79
TPSA149.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]tetradecanamide
CID 102368983
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate
CID 46862175
[2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate
CID 102336419
4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
CID 11974451
4-sulfamoyl-N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
CID 11974725
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098765
2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]guanidine
CID 102200767
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide?
The IUPAC name of N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide (CID 102368982) is N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide.
What is the SMILES notation for N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide?
The canonical SMILES for N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide is CCCCCCCCCCCC(=O)NCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide?
The InChIKey is CNHPSKCLRRPARC-QNDFHXLGSA-N. The full InChI is InChI=1S/C21H38N4O6/c1-2-3-4-5-6-7-8-9-10-11-17(27)22-12-15-13-25(24-23-15)21-20(30)19(29)18(28)16(14-26)31-21/h13,16,18-21,26,28-30H,2-12,14H2,1H3,(H,22,27)/t16-,18-,19+,20-,21-/m1/s1.
What are the key properties of N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide?
N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide has a molecular weight of 442.56 g/mol, XLogP of 0.79, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide is sourced from PubChem (CID 102368982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).