4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide

C18H34N4O8 — CID 172563464

IUPAC4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide
SMILESNC(=O)CCCc1cn(C(CO)(COCC(CO)CO)COCC(CO)CO)nn1
InChIInChI=1S/C18H34N4O8/c19-17(28)3-1-2-16-4-22(21-20-16)18(11-27,12-29-9-14(5-23)6-24)13-30-10-15(7-25)8-26/h4,14-15,23-27H,1-3,5-13H2,(H2,19,28)
InChIKeyXXRFNSKMTZLVTK-UHFFFAOYSA-N
MW434.49 g/mol
LogP-2.99
Rot. Bonds18

About 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide

4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide (PubChem CID 172563464) has the molecular formula C18H34N4O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide.

Molecular Properties

Compound Name4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide
PubChem CID172563464
Molecular FormulaC18H34N4O8
Molecular Weight434.49 g/mol
Exact Mass434.24
IUPAC Name4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide
SMILESNC(=O)CCCc1cn(C(CO)(COCC(CO)CO)COCC(CO)CO)nn1
InChIInChI=1S/C18H34N4O8/c19-17(28)3-1-2-16-4-22(21-20-16)18(11-27,12-29-9-14(5-23)6-24)13-30-10-15(7-25)8-26/h4,14-15,23-27H,1-3,5-13H2,(H2,19,28)
InChIKeyXXRFNSKMTZLVTK-UHFFFAOYSA-N
XLogP-2.99
TPSA193.41 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500434.49
LogP ≤ 5-2.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide with MolForge

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Related Compounds

2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide
CID 172563594
ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one
CID 172563615
5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane
CID 172563497
4-(1-methyltriazol-4-yl)butaneperoxoic acid
CID 177359590
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
CID 175884654
4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate
CID 170289049
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
3-[2-[4-(3-aminopropyl)triazol-1-yl]ethylsulfonyl]propanamide
CID 106221658
3-[3-(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propoxy]propanamide
CID 123809562
4-(2H-triazol-4-yl)butanamide
CID 90219359
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid
CID 172525540

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide?
The IUPAC name of 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide (CID 172563464) is 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide.
What is the SMILES notation for 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide?
The canonical SMILES for 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide is NC(=O)CCCc1cn(C(CO)(COCC(CO)CO)COCC(CO)CO)nn1.
What is the InChIKey of 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide?
The InChIKey is XXRFNSKMTZLVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O8/c19-17(28)3-1-2-16-4-22(21-20-16)18(11-27,12-29-9-14(5-23)6-24)13-30-10-15(7-25)8-26/h4,14-15,23-27H,1-3,5-13H2,(H2,19,28).
What are the key properties of 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide?
4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide has a molecular weight of 434.49 g/mol, XLogP of -2.99, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide is sourced from PubChem (CID 172563464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).