(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid

C25H39NO3 — CID 139207924

IUPAC(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(27)26-22-19-20-23(26)25(28)29/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,28,29)/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1
InChIKeyKXOCXVGPQMPJFO-PYLLGFJESA-N
MW401.59 g/mol
LogP6.21
Rot. Bonds15

About (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid (PubChem CID 139207924) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid
PubChem CID139207924
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(27)26-22-19-20-23(26)25(28)29/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,28,29)/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1
InChIKeyKXOCXVGPQMPJFO-PYLLGFJESA-N
XLogP6.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid (CID 139207924) is (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KXOCXVGPQMPJFO-PYLLGFJESA-N. The full InChI is InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(27)26-22-19-20-23(26)25(28)29/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,28,29)/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1.
What are the key properties of (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 401.59 g/mol, XLogP of 6.21, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139207924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).