N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C39H53N3O4 — CID 67093084

IUPACN-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C39H53N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-37(44)41-32-31-40-29-25-30-42-38(45)35-33-36(43)39(2,46-35)34-26-22-21-23-27-34/h4-5,7-8,10-11,13-14,16-17,19-23,26-27,33,40H,3,6,9,12,15,18,24-25,28-32H2,1-2H3,(H,41,44)(H,42,45)
InChIKeyMFCNCZOOQZQEIC-UHFFFAOYSA-N
MW627.87 g/mol
LogP7.07
Rot. Bonds23

About N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67093084) has the molecular formula C39H53N3O4 and a molecular weight of 627.87 g/mol. Its IUPAC name is N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID67093084
Molecular FormulaC39H53N3O4
Molecular Weight627.87 g/mol
Exact Mass627.40
IUPAC NameN-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C39H53N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-37(44)41-32-31-40-29-25-30-42-38(45)35-33-36(43)39(2,46-35)34-26-22-21-23-27-34/h4-5,7-8,10-11,13-14,16-17,19-23,26-27,33,40H,3,6,9,12,15,18,24-25,28-32H2,1-2H3,(H,41,44)(H,42,45)
InChIKeyMFCNCZOOQZQEIC-UHFFFAOYSA-N
XLogP7.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 57.07
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

N-[2-(dimethylamino)ethyl]-2-ethoxy-2,2-diphenylacetamide
CID 29248
2-(2-fluorophenyl)-2-methoxy-N-[2-(6-oxo-1H-pyridin-3-yl)ethyl]propanamide
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
N-(2-(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenamidoethyl)-5-methyl-4-oxo-5-phenyl-4,5-dihydrofuran-2-carboxamide
CID 51348449
N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348450
N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348452
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348599
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348600
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348747
N-(2-aminoethyl)-5-methyl-4-oxo-5-phenyl-4,5-dihydrofuran-2-carboxamide
CID 58219004
methyl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
CID 58219006

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67093084) is N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is MFCNCZOOQZQEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-37(44)41-32-31-40-29-25-30-42-38(45)35-33-36(43)39(2,46-35)34-26-22-21-23-27-34/h4-5,7-8,10-11,13-14,16-17,19-23,26-27,33,40H,3,6,9,12,15,18,24-25,28-32H2,1-2H3,(H,41,44)(H,42,45).
What are the key properties of N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 627.87 g/mol, XLogP of 7.07, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]propyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67093084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).