8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid

C25H41NO9S — CID 58071238

IUPAC8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid
SMILESCCSC1CC(=O)N(CCC(=O)CCCCOCCOCCOCCCCC(=O)CCC(=O)O)C1=O
InChIInChI=1S/C25H41NO9S/c1-2-36-22-19-23(29)26(25(22)32)12-11-21(28)8-4-6-14-34-16-18-35-17-15-33-13-5-3-7-20(27)9-10-24(30)31/h22H,2-19H2,1H3,(H,30,31)
InChIKeyAZPROCCABDYLHQ-UHFFFAOYSA-N
MW531.67 g/mol
LogP2.65
Rot. Bonds24

About 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid

8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid (PubChem CID 58071238) has the molecular formula C25H41NO9S and a molecular weight of 531.67 g/mol. Its IUPAC name is 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid.

Molecular Properties

Compound Name8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid
PubChem CID58071238
Molecular FormulaC25H41NO9S
Molecular Weight531.67 g/mol
Exact Mass531.25
IUPAC Name8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid
SMILESCCSC1CC(=O)N(CCC(=O)CCCCOCCOCCOCCCCC(=O)CCC(=O)O)C1=O
InChIInChI=1S/C25H41NO9S/c1-2-36-22-19-23(29)26(25(22)32)12-11-21(28)8-4-6-14-34-16-18-35-17-15-33-13-5-3-7-20(27)9-10-24(30)31/h22H,2-19H2,1H3,(H,30,31)
InChIKeyAZPROCCABDYLHQ-UHFFFAOYSA-N
XLogP2.65
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.67
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
(2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide
CID 159508901
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid
CID 159378256
N,N'-dihexylheptanediamide;heptane;1-hexoxyhexane;[6-(hexylamino)-6-oxohexyl] N-hexylcarbamate;N-hexylheptanamide;N-hexylhexan-1-amine;hexyl N-hexylcarbamate;N-hexyl-6-(3-hexylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;N-hexyl-7-oxotridecanamide;3-hexylsulfanyl-1-(6-oxododecyl)pyrrolidine-2,5-dione;6-oxododecyl N-hexylcarbamate;tridecan-7-one
CID 167677672
CID 58241713
CID 58241713
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
CID 159429749
(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
CID 159589502

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid?
The IUPAC name of 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid (CID 58071238) is 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid.
What is the SMILES notation for 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid?
The canonical SMILES for 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid is CCSC1CC(=O)N(CCC(=O)CCCCOCCOCCOCCCCC(=O)CCC(=O)O)C1=O.
What is the InChIKey of 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid?
The InChIKey is AZPROCCABDYLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO9S/c1-2-36-22-19-23(29)26(25(22)32)12-11-21(28)8-4-6-14-34-16-18-35-17-15-33-13-5-3-7-20(27)9-10-24(30)31/h22H,2-19H2,1H3,(H,30,31).
What are the key properties of 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid?
8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid has a molecular weight of 531.67 g/mol, XLogP of 2.65, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid is sourced from PubChem (CID 58071238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).