5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid

C31H48N2O4S2 — CID 78091912

IUPAC5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCSSCCNC(=O)CCCC(=O)O
InChIInChI=1S/C31H48N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(34)32-25-27-38-39-28-26-33-30(35)23-21-24-31(36)37/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyFGBYLVYJPPNZRD-UHFFFAOYSA-N
MW576.87 g/mol
LogP7.33
Rot. Bonds25

About 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid

5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid (PubChem CID 78091912) has the molecular formula C31H48N2O4S2 and a molecular weight of 576.87 g/mol. Its IUPAC name is 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
PubChem CID78091912
Molecular FormulaC31H48N2O4S2
Molecular Weight576.87 g/mol
Exact Mass576.31
IUPAC Name5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCSSCCNC(=O)CCCC(=O)O
InChIInChI=1S/C31H48N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(34)32-25-27-38-39-28-26-33-30(35)23-21-24-31(36)37/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyFGBYLVYJPPNZRD-UHFFFAOYSA-N
XLogP7.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 71509691
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 140612585
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 58348982
N-[2-[2-(but-2-enoylamino)ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 76769351
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid
CID 144548033
ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate
CID 123489853
(5Z,8Z,11Z,14Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14-tetraenamide
CID 87921177
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate
CID 71528458
(5Z,8Z,11Z)-tetradeca-5,8,11-trienoic acid
CID 118863896

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid (CID 78091912) is 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCSSCCNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid?
The InChIKey is FGBYLVYJPPNZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(34)32-25-27-38-39-28-26-33-30(35)23-21-24-31(36)37/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3,(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid?
5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid has a molecular weight of 576.87 g/mol, XLogP of 7.33, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 78091912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).