(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C40H61N3O2 — CID 53378535

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C40H61N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-39(44)41-30-32-43(5)33-31-42-40(45)36(4)38-28-26-37(27-29-38)34-35(2)3/h7-8,10-11,13-14,16-17,19-20,22-23,26-29,35-36H,6,9,12,15,18,21,24-25,30-34H2,1-5H3,(H,41,44)(H,42,45)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyODWLTWWDOMEPIK-XTJKPUCJSA-N
MW615.95 g/mol
LogP8.63
Rot. Bonds24

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 53378535) has the molecular formula C40H61N3O2 and a molecular weight of 615.95 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID53378535
Molecular FormulaC40H61N3O2
Molecular Weight615.95 g/mol
Exact Mass615.48
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C40H61N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-39(44)41-30-32-43(5)33-31-42-40(45)36(4)38-28-26-37(27-29-38)34-35(2)3/h7-8,10-11,13-14,16-17,19-20,22-23,26-29,35-36H,6,9,12,15,18,21,24-25,30-34H2,1-5H3,(H,41,44)(H,42,45)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyODWLTWWDOMEPIK-XTJKPUCJSA-N
XLogP8.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.95
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 53378535) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is ODWLTWWDOMEPIK-XTJKPUCJSA-N. The full InChI is InChI=1S/C40H61N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-39(44)41-30-32-43(5)33-31-42-40(45)36(4)38-28-26-37(27-29-38)34-35(2)3/h7-8,10-11,13-14,16-17,19-20,22-23,26-29,35-36H,6,9,12,15,18,21,24-25,30-34H2,1-5H3,(H,41,44)(H,42,45)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 615.95 g/mol, XLogP of 8.63, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 53378535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).