5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid

C38H49F3N2O5 — CID 70930510

IUPAC5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(NC(=O)c1ccc(C(F)(F)F)cc1CC(C)=O)C(=O)O
InChIInChI=1S/C38H49F3N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35(45)42-27-22-23-34(37(47)48)43-36(46)33-26-25-32(38(39,40)41)29-31(33)28-30(2)44/h4-5,7-8,10-11,13-14,16-17,19-20,25-26,29,34H,3,6,9,12,15,18,21-24,27-28H2,1-2H3,(H,42,45)(H,43,46)(H,47,48)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyFUGDISAZEAKOPV-JDPCYWKWSA-N
MW670.81 g/mol
LogP8.39
Rot. Bonds23

About 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid

5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid (PubChem CID 70930510) has the molecular formula C38H49F3N2O5 and a molecular weight of 670.81 g/mol. Its IUPAC name is 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid
PubChem CID70930510
Molecular FormulaC38H49F3N2O5
Molecular Weight670.81 g/mol
Exact Mass670.36
IUPAC Name5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(NC(=O)c1ccc(C(F)(F)F)cc1CC(C)=O)C(=O)O
InChIInChI=1S/C38H49F3N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35(45)42-27-22-23-34(37(47)48)43-36(46)33-26-25-32(38(39,40)41)29-31(33)28-30(2)44/h4-5,7-8,10-11,13-14,16-17,19-20,25-26,29,34H,3,6,9,12,15,18,21-24,27-28H2,1-2H3,(H,42,45)(H,43,46)(H,47,48)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyFUGDISAZEAKOPV-JDPCYWKWSA-N
XLogP8.39
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid (CID 70930510) is 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCC(NC(=O)c1ccc(C(F)(F)F)cc1CC(C)=O)C(=O)O.
What is the InChIKey of 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The InChIKey is FUGDISAZEAKOPV-JDPCYWKWSA-N. The full InChI is InChI=1S/C38H49F3N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35(45)42-27-22-23-34(37(47)48)43-36(46)33-26-25-32(38(39,40)41)29-31(33)28-30(2)44/h4-5,7-8,10-11,13-14,16-17,19-20,25-26,29,34H,3,6,9,12,15,18,21-24,27-28H2,1-2H3,(H,42,45)(H,43,46)(H,47,48)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid?
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid has a molecular weight of 670.81 g/mol, XLogP of 8.39, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[2-(2-oxopropyl)-4-(trifluoromethyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 70930510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).