(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C27H43N3O2 — CID 86673201

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]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)NCCNC(=O)CNC
InChIInChI=1S/C27H43N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)29-23-24-30-27(32)25-28-2/h4-5,7-8,10-11,13-14,16-17,19-20,28H,3,6,9,12,15,18,21-25H2,1-2H3,(H,29,31)(H,30,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyWDSIXTQSUGLPGU-JDPCYWKWSA-N
MW441.66 g/mol
LogP4.92
Rot. Bonds19

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 86673201) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID86673201
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]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)NCCNC(=O)CNC
InChIInChI=1S/C27H43N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)29-23-24-30-27(32)25-28-2/h4-5,7-8,10-11,13-14,16-17,19-20,28H,3,6,9,12,15,18,21-25H2,1-2H3,(H,29,31)(H,30,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyWDSIXTQSUGLPGU-JDPCYWKWSA-N
XLogP4.92
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 86673201) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]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)NCCNC(=O)CNC.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is WDSIXTQSUGLPGU-JDPCYWKWSA-N. The full InChI is InChI=1S/C27H43N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)29-23-24-30-27(32)25-28-2/h4-5,7-8,10-11,13-14,16-17,19-20,28H,3,6,9,12,15,18,21-25H2,1-2H3,(H,29,31)(H,30,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 441.66 g/mol, XLogP of 4.92, 19 rotatable bonds, 3 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-[[2-(methylamino)acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 86673201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).