N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C38H50N2O4 — CID 67092895

IUPACN-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)(C)CNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C38H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-35(42)40-37(2,3)31-39-36(43)33-30-34(41)38(4,44-33)32-27-24-23-25-28-32/h6-7,9-10,12-13,15-16,18-19,21-25,27-28,30H,5,8,11,14,17,20,26,29,31H2,1-4H3,(H,39,43)(H,40,42)
InChIKeyVVCYIRNORLTLJQ-UHFFFAOYSA-N
MW598.83 g/mol
LogP7.87
Rot. Bonds19

About N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67092895) has the molecular formula C38H50N2O4 and a molecular weight of 598.83 g/mol. Its IUPAC name is N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID67092895
Molecular FormulaC38H50N2O4
Molecular Weight598.83 g/mol
Exact Mass598.38
IUPAC NameN-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)(C)CNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C38H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-35(42)40-37(2,3)31-39-36(43)33-30-34(41)38(4,44-33)32-27-24-23-25-28-32/h6-7,9-10,12-13,15-16,18-19,21-25,27-28,30H,5,8,11,14,17,20,26,29,31H2,1-4H3,(H,39,43)(H,40,42)
InChIKeyVVCYIRNORLTLJQ-UHFFFAOYSA-N
XLogP7.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092865
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
methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate
CID 67092584
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
CID 58219018
N-phenacyldocosa-4,7,10,13,16,19-hexaenamide
CID 123665751
methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate
CID 71509013
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate
CID 58219005
(4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide
CID 155558936
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-chlorophenyl)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 90008849
2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide
CID 118000546

Frequently Asked Questions

What is the IUPAC name of N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67092895) is N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)(C)CNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is VVCYIRNORLTLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-35(42)40-37(2,3)31-39-36(43)33-30-34(41)38(4,44-33)32-27-24-23-25-28-32/h6-7,9-10,12-13,15-16,18-19,21-25,27-28,30H,5,8,11,14,17,20,26,29,31H2,1-4H3,(H,39,43)(H,40,42).
What are the key properties of N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 598.83 g/mol, XLogP of 7.87, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67092895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).