6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid

C17H27N2O7PS — CID 161070989

IUPAC6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid
SMILESCP(=O)(O)OCCCCCCSC1CC(=O)N(CCN2C(=O)CCC2=O)C1=O
InChIInChI=1S/C17H27N2O7PS/c1-27(24,25)26-10-4-2-3-5-11-28-13-12-16(22)19(17(13)23)9-8-18-14(20)6-7-15(18)21/h13H,2-12H2,1H3,(H,24,25)
InChIKeyFSNIXNWPDNNGIK-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.39
Rot. Bonds12

About 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid

6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid (PubChem CID 161070989) has the molecular formula C17H27N2O7PS and a molecular weight of 434.45 g/mol. Its IUPAC name is 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid.

Molecular Properties

Compound Name6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid
PubChem CID161070989
Molecular FormulaC17H27N2O7PS
Molecular Weight434.45 g/mol
Exact Mass434.13
IUPAC Name6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid
SMILESCP(=O)(O)OCCCCCCSC1CC(=O)N(CCN2C(=O)CCC2=O)C1=O
InChIInChI=1S/C17H27N2O7PS/c1-27(24,25)26-10-4-2-3-5-11-28-13-12-16(22)19(17(13)23)9-8-18-14(20)6-7-15(18)21/h13H,2-12H2,1H3,(H,24,25)
InChIKeyFSNIXNWPDNNGIK-UHFFFAOYSA-N
XLogP1.39
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 158742273
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium
CID 132504655
6-[[2-[(hentetracontoxy-hydroxy-methylidene-λ5-phosphanyl)oxymethyl]oxolan-3-yl]oxy-hydroxy-methylidene-λ5-phosphanyl]oxyhexan-1-amine;3-[6-[hydroxy-[[3-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxyoxolan-2-yl]methoxy]-methylidene-λ5-phosphanyl]oxyhexylsulfanyl]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolidine-2,5-dione
CID 162050674
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
(4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate
CID 158363817
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid
CID 160638879
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
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate
CID 154664302

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid?
The IUPAC name of 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid (CID 161070989) is 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid.
What is the SMILES notation for 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid?
The canonical SMILES for 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid is CP(=O)(O)OCCCCCCSC1CC(=O)N(CCN2C(=O)CCC2=O)C1=O.
What is the InChIKey of 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid?
The InChIKey is FSNIXNWPDNNGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2O7PS/c1-27(24,25)26-10-4-2-3-5-11-28-13-12-16(22)19(17(13)23)9-8-18-14(20)6-7-15(18)21/h13H,2-12H2,1H3,(H,24,25).
What are the key properties of 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid?
6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid has a molecular weight of 434.45 g/mol, XLogP of 1.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid is sourced from PubChem (CID 161070989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).