N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide

C39H66N2O8 — CID 67781513

IUPACN,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide
SMILESCCCCCCCCCCCCC(NC(=O)CCCC(=O)NC(CCCCCCCCCCCC)C1=CC(=O)OC1O)C1=CC(=O)OC1O
InChIInChI=1S/C39H66N2O8/c1-3-5-7-9-11-13-15-17-19-21-24-32(30-28-36(44)48-38(30)46)40-34(42)26-23-27-35(43)41-33(31-29-37(45)49-39(31)47)25-22-20-18-16-14-12-10-8-6-4-2/h28-29,32-33,38-39,46-47H,3-27H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyAMBWXQINEYMWCV-UHFFFAOYSA-N
MW690.96 g/mol
LogP7.35
Rot. Bonds30

About N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide

N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide (PubChem CID 67781513) has the molecular formula C39H66N2O8 and a molecular weight of 690.96 g/mol. Its IUPAC name is N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide
PubChem CID67781513
Molecular FormulaC39H66N2O8
Molecular Weight690.96 g/mol
Exact Mass690.48
IUPAC NameN,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide
SMILESCCCCCCCCCCCCC(NC(=O)CCCC(=O)NC(CCCCCCCCCCCC)C1=CC(=O)OC1O)C1=CC(=O)OC1O
InChIInChI=1S/C39H66N2O8/c1-3-5-7-9-11-13-15-17-19-21-24-32(30-28-36(44)48-38(30)46)40-34(42)26-23-27-35(43)41-33(31-29-37(45)49-39(31)47)25-22-20-18-16-14-12-10-8-6-4-2/h28-29,32-33,38-39,46-47H,3-27H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyAMBWXQINEYMWCV-UHFFFAOYSA-N
XLogP7.35
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.96
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(1-methylsulfonyltridecyl)-2H-furan-5-one
CID 19909496
2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one
CID 14883458
3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
CID 19385051
[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate
CID 19885931
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
N-pentan-2-ylundecanamide
CID 173258559
3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
CID 75995977
N-(1-hydroxybutyl)decanamide
CID 87762139
3-hexadeca-7,10-dienyl-2-hydroxy-2H-furan-5-one
CID 54276647
N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide?
The IUPAC name of N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide (CID 67781513) is N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide.
What is the SMILES notation for N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide?
The canonical SMILES for N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide is CCCCCCCCCCCCC(NC(=O)CCCC(=O)NC(CCCCCCCCCCCC)C1=CC(=O)OC1O)C1=CC(=O)OC1O.
What is the InChIKey of N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide?
The InChIKey is AMBWXQINEYMWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N2O8/c1-3-5-7-9-11-13-15-17-19-21-24-32(30-28-36(44)48-38(30)46)40-34(42)26-23-27-35(43)41-33(31-29-37(45)49-39(31)47)25-22-20-18-16-14-12-10-8-6-4-2/h28-29,32-33,38-39,46-47H,3-27H2,1-2H3,(H,40,42)(H,41,43).
What are the key properties of N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide?
N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide has a molecular weight of 690.96 g/mol, XLogP of 7.35, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide is sourced from PubChem (CID 67781513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).