N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C36H48N2O5 — CID 67092865

IUPACN-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCOCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C36H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-34(40)37-26-28-42-29-27-38-35(41)32-30-33(39)36(2,43-32)31-23-20-19-21-24-31/h4-5,7-8,10-11,13-14,16-17,19-21,23-24,30H,3,6,9,12,15,18,22,25-29H2,1-2H3,(H,37,40)(H,38,41)
InChIKeyUHJHMTULBZNPLC-UHFFFAOYSA-N
MW588.79 g/mol
LogP6.56
Rot. Bonds21

About N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67092865) has the molecular formula C36H48N2O5 and a molecular weight of 588.79 g/mol. Its IUPAC name is N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID67092865
Molecular FormulaC36H48N2O5
Molecular Weight588.79 g/mol
Exact Mass588.36
IUPAC NameN-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCOCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C36H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-34(40)37-26-28-42-29-27-38-35(41)32-30-33(39)36(2,43-32)31-23-20-19-21-24-31/h4-5,7-8,10-11,13-14,16-17,19-21,23-24,30H,3,6,9,12,15,18,22,25-29H2,1-2H3,(H,37,40)(H,38,41)
InChIKeyUHJHMTULBZNPLC-UHFFFAOYSA-N
XLogP6.56
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092895
methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate
CID 67092584
N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092953
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
CID 58219018
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
(5Z,8Z,17Z)-N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 90031560
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
2-[3-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoylamino]acetic acid
CID 144753909
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
CID 123426220
2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 139440442

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67092865) is N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCOCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is UHJHMTULBZNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-34(40)37-26-28-42-29-27-38-35(41)32-30-33(39)36(2,43-32)31-23-20-19-21-24-31/h4-5,7-8,10-11,13-14,16-17,19-21,23-24,30H,3,6,9,12,15,18,22,25-29H2,1-2H3,(H,37,40)(H,38,41).
What are the key properties of N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 588.79 g/mol, XLogP of 6.56, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67092865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).