(2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid

C27H39NO3 — CID 139207939

IUPAC(2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(29)28-24-21-22-25(28)27(30)31/h10-20,23,25H,2-9,21-22,24H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyGBMHYJPGXBXORW-VWLOTQADSA-N
MW425.61 g/mol
LogP6.54
Rot. Bonds15

About (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid

(2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid (PubChem CID 139207939) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid
PubChem CID139207939
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(29)28-24-21-22-25(28)27(30)31/h10-20,23,25H,2-9,21-22,24H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyGBMHYJPGXBXORW-VWLOTQADSA-N
XLogP6.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Oleoyl proline
CID 52922068
(2S)-1-[(2E)-14,14-dibromotetradeca-2,13-dienoyl]pyrrolidine-2-carboxylic acid
CID 49797802
(2R)-1-[(2E)-14,14-dibromotetradeca-2,13-dienoyl]pyrrolidine-2-carboxylic acid
CID 49797803
1-Octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
CID 78122629
N-arachidonoyl proline
CID 139207924
Linoleoyl proline
CID 71587491
1-(5-Fluoro-3-propylcyclohepta-1,3,6-triene-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 144144239
(2S)-1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]pyrrolidine-2-carboxylic acid
CID 91041217
1-[(E)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 13785749
1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 13785750
(2S)-1-octadec-9-enylpyrrolidine-2-carboxylic acid
CID 53809609
(2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid
CID 54139108

Frequently Asked Questions

What is the IUPAC name of (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid (CID 139207939) is (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid?
The InChIKey is GBMHYJPGXBXORW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(29)28-24-21-22-25(28)27(30)31/h10-20,23,25H,2-9,21-22,24H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid?
(2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid has a molecular weight of 425.61 g/mol, XLogP of 6.54, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-docosa-2,4,6,8,10,12-hexaenoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139207939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).