(5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide

C34H49N3O2 — CID 70799726

About (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 70799726) has the molecular formula C34H49N3O2 and a molecular weight of 531.79 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 70799726
• Molecular Formula: C34H49N3O2
• Molecular Weight: 531.79 g/mol
• Exact Mass: 531.38
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCCNC(=O)C/C=C/c1cccnc1
• InChI: InChI=1S/C34H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-33(38)36-29-20-18-21-30-37-34(39)27-22-24-32-25-23-28-35-31-32/h3-4,6-7,9-10,12-13,15-16,22-25,28,31H,2,5,8,11,14,17-21,26-27,29-30H2,1H3,(H,36,38)(H,37,39)/b4-3-,7-6-,10-9-,13-12-,16-15-,24-22+
• InChIKey: CZMPWWDBNYVRAQ-DEINWIKXSA-N
• XLogP: 7.81
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.79
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide (CID 70799726) is (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCCNC(=O)C/C=C/c1cccnc1.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is CZMPWWDBNYVRAQ-DEINWIKXSA-N. The full InChI is InChI=1S/C34H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-33(38)36-29-20-18-21-30-37-34(39)27-22-24-32-25-23-28-35-31-32/h3-4,6-7,9-10,12-13,15-16,22-25,28,31H,2,5,8,11,14,17-21,26-27,29-30H2,1H3,(H,36,38)(H,37,39)/b4-3-,7-6-,10-9-,13-12-,16-15-,24-22+.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 531.79 g/mol, XLogP of 7.81, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 70799726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).