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

C38H51N3O4 — CID 67092760

IUPACN-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C38H51N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(43)40-30-28-39-29-31-41-37(44)34-32-35(42)38(2,45-34)33-25-22-21-23-26-33/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,32,39H,3,6,9,12,15,18,24,27-31H2,1-2H3,(H,40,43)(H,41,44)
InChIKeyNHQWICBCYJIMOK-UHFFFAOYSA-N
MW613.84 g/mol
LogP6.68
Rot. Bonds22

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

N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67092760) has the molecular formula C38H51N3O4 and a molecular weight of 613.84 g/mol. Its IUPAC name is N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID67092760
Molecular FormulaC38H51N3O4
Molecular Weight613.84 g/mol
Exact Mass613.39
IUPAC NameN-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C38H51N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(43)40-30-28-39-29-31-41-37(44)34-32-35(42)38(2,45-34)33-25-22-21-23-26-33/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,32,39H,3,6,9,12,15,18,24,27-31H2,1-2H3,(H,40,43)(H,41,44)
InChIKeyNHQWICBCYJIMOK-UHFFFAOYSA-N
XLogP6.68
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 56.68
H-Bond Donors ≤ 53
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

X 100
CID 19153
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CID 29247
N-[2-(Dimethylamino)ethyl](ethoxy)di(phenyl)ethanimidic acid--hydrogen chloride (1/1)
CID 85717359
N-[2-(dimethylamino)ethyl]-2-ethoxy-2,2-diphenylacetamide
CID 29248
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CID 122158208
(2S)-2-(2-fluorophenyl)-2-methoxy-N-[2-(6-oxo-1H-pyridin-3-yl)ethyl]propanamide
CID 125532140
(2R)-2-(2-fluorophenyl)-2-methoxy-N-[2-(6-oxo-1H-pyridin-3-yl)ethyl]propanamide
CID 125532141
methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate
CID 146141914
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CID 1748378

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67092760) is N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is NHQWICBCYJIMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(43)40-30-28-39-29-31-41-37(44)34-32-35(42)38(2,45-34)33-25-22-21-23-26-33/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,32,39H,3,6,9,12,15,18,24,27-31H2,1-2H3,(H,40,43)(H,41,44).
What are the key properties of N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 613.84 g/mol, XLogP of 6.68, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67092760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).