(2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid

C25H37NO4 — CID 24962587

IUPAC(2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C25H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)26-21-22(27)20-23(26)25(29)30/h3-4,6-7,9-10,12-13,15-16,22-23,27H,2,5,8,11,14,17-21H2,1H3,(H,29,30)/b4-3+,7-6+,10-9+,13-12+,16-15+/t22?,23-/m0/s1
InChIKeyVXNZPTGXDSVOSG-BZYYKIGUSA-N
MW415.57 g/mol
LogP4.95
Rot. Bonds14

About (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid (PubChem CID 24962587) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid
PubChem CID24962587
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C25H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)26-21-22(27)20-23(26)25(29)30/h3-4,6-7,9-10,12-13,15-16,22-23,27H,2,5,8,11,14,17-21H2,1H3,(H,29,30)/b4-3+,7-6+,10-9+,13-12+,16-15+/t22?,23-/m0/s1
InChIKeyVXNZPTGXDSVOSG-BZYYKIGUSA-N
XLogP4.95
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.95
H-Bond Donors ≤ 52
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 (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid (CID 24962587) is (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VXNZPTGXDSVOSG-BZYYKIGUSA-N. The full InChI is InChI=1S/C25H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)26-21-22(27)20-23(26)25(29)30/h3-4,6-7,9-10,12-13,15-16,22-23,27H,2,5,8,11,14,17-21H2,1H3,(H,29,30)/b4-3+,7-6+,10-9+,13-12+,16-15+/t22?,23-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 415.57 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24962587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).