3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide

C29H39N3O3 — CID 144762883

About 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide

3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide (PubChem CID 144762883) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide
• PubChem CID: 144762883
• Molecular Formula: C29H39N3O3
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.30
• IUPAC Name: 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)Nc1cccc(C(N)=O)c1
• InChI: InChI=1S/C29H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-24-28(34)32-26-21-19-20-25(23-26)29(30)35/h3-4,6-7,9-10,12-13,15-16,19-21,23H,2,5,8,11,14,17-18,22,24H2,1H3,(H2,30,35)(H,31,33)(H,32,34)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: ZBUKDIDXONEHRZ-JLNKQSITSA-N
• XLogP: 5.76
• TPSA: 101.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
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 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide?

The IUPAC name of 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide (CID 144762883) is 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide.

What is the SMILES notation for 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide?

The canonical SMILES for 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)Nc1cccc(C(N)=O)c1.

What is the InChIKey of 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide?

The InChIKey is ZBUKDIDXONEHRZ-JLNKQSITSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(33)31-24-28(34)32-26-21-19-20-25(23-26)29(30)35/h3-4,6-7,9-10,12-13,15-16,19-21,23H,2,5,8,11,14,17-18,22,24H2,1H3,(H2,30,35)(H,31,33)(H,32,34)/b4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide?

3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide has a molecular weight of 477.65 g/mol, XLogP of 5.76, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetyl]amino]benzamide is sourced from PubChem (CID 144762883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).