[1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine

C28H41F18N7O10S2 — CID 90840086

IUPAC[1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine
SMILESCCOCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)CC(SF)C1=O)CC(=O)NCCNC(=O)CCN1C(=O)CC(SF)C1=O.FF.FF.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C28H41F2N7O10S2.8F2/c1-2-47-12-5-22(40)35-17(13-23(41)33-8-6-31-20(38)3-10-36-25(43)15-18(48-29)27(36)45)14-24(42)34-9-7-32-21(39)4-11-37-26(44)16-19(49-30)28(37)46;8*1-2/h17-19H,2-16H2,1H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40);;;;;;;;
InChIKeyNGSWRRGGOMPMRU-UHFFFAOYSA-N
MW1041.77 g/mol
LogP5.14
Rot. Bonds23

About [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine

[1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine (PubChem CID 90840086) has the molecular formula C28H41F18N7O10S2 and a molecular weight of 1041.77 g/mol. Its IUPAC name is [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine.

Molecular Properties

Compound Name[1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine
PubChem CID90840086
Molecular FormulaC28H41F18N7O10S2
Molecular Weight1041.77 g/mol
Exact Mass1041.21
IUPAC Name[1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine
SMILESCCOCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)CC(SF)C1=O)CC(=O)NCCNC(=O)CCN1C(=O)CC(SF)C1=O.FF.FF.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C28H41F2N7O10S2.8F2/c1-2-47-12-5-22(40)35-17(13-23(41)33-8-6-31-20(38)3-10-36-25(43)15-18(48-29)27(36)45)14-24(42)34-9-7-32-21(39)4-11-37-26(44)16-19(49-30)28(37)46;8*1-2/h17-19H,2-16H2,1H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40);;;;;;;;
InChIKeyNGSWRRGGOMPMRU-UHFFFAOYSA-N
XLogP5.14
TPSA229.49 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.77
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine with MolForge

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Related Compounds

3-ethoxy-N-propylpropanamide;N-methyl-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 123603961
[1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
CID 178026723
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
3-[2-[2-(ethylamino)ethoxy]ethoxy]-N-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]propanamide
CID 90126300
3-(3-cycloheptyl-2,5-dioxopyrrolidin-1-yl)-N-(2-ethoxyethyl)propanamide
CID 134387206
2-amino-3-[1-[3-[2-[2-[3-[2-(3-aminopropanoylamino)ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017250
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
3-(3-deuteriophosphanylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methoxyethyl)propanamide
CID 172547848
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
1-(2-ethoxyethyl)-3-(fluoroamino)pyrrolidine-2,5-dione;molecular fluorine
CID 90684882
N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 118362321
1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 58841262

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine?
The IUPAC name of [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine (CID 90840086) is [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine.
What is the SMILES notation for [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine?
The canonical SMILES for [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine is CCOCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)CC(SF)C1=O)CC(=O)NCCNC(=O)CCN1C(=O)CC(SF)C1=O.FF.FF.FF.FF.FF.FF.FF.FF.
What is the InChIKey of [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine?
The InChIKey is NGSWRRGGOMPMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F2N7O10S2.8F2/c1-2-47-12-5-22(40)35-17(13-23(41)33-8-6-31-20(38)3-10-36-25(43)15-18(48-29)27(36)45)14-24(42)34-9-7-32-21(39)4-11-37-26(44)16-19(49-30)28(37)46;8*1-2/h17-19H,2-16H2,1H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40);;;;;;;;.
What are the key properties of [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine?
[1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine has a molecular weight of 1041.77 g/mol, XLogP of 5.14, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine is sourced from PubChem (CID 90840086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).