6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride

C17H28FN3O4S — CID 154975677

IUPAC6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
SMILESNCCCCCNC(=O)CSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C17H28FN3O4S/c18-14(22)7-3-1-6-10-21-16(24)11-13(17(21)25)26-12-15(23)20-9-5-2-4-8-19/h13H,1-12,19H2,(H,20,23)
InChIKeyMVQDGTWLPHRLJG-UHFFFAOYSA-N
MW389.49 g/mol
LogP1.15
Rot. Bonds14

About 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride

6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride (PubChem CID 154975677) has the molecular formula C17H28FN3O4S and a molecular weight of 389.49 g/mol. Its IUPAC name is 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride.

Molecular Properties

Compound Name6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
PubChem CID154975677
Molecular FormulaC17H28FN3O4S
Molecular Weight389.49 g/mol
Exact Mass389.18
IUPAC Name6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
SMILESNCCCCCNC(=O)CSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C17H28FN3O4S/c18-14(22)7-3-1-6-10-21-16(24)11-13(17(21)25)26-12-15(23)20-9-5-2-4-8-19/h13H,1-12,19H2,(H,20,23)
InChIKeyMVQDGTWLPHRLJG-UHFFFAOYSA-N
XLogP1.15
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
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
1-(5-aminopentyl)-3-hydroxypyrrolidine-2,5-dione
CID 170590172
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 126556143
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride?
The IUPAC name of 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride (CID 154975677) is 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride.
What is the SMILES notation for 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride?
The canonical SMILES for 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride is NCCCCCNC(=O)CSC1CC(=O)N(CCCCCC(=O)F)C1=O.
What is the InChIKey of 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride?
The InChIKey is MVQDGTWLPHRLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O4S/c18-14(22)7-3-1-6-10-21-16(24)11-13(17(21)25)26-12-15(23)20-9-5-2-4-8-19/h13H,1-12,19H2,(H,20,23).
What are the key properties of 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride?
6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride has a molecular weight of 389.49 g/mol, XLogP of 1.15, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride is sourced from PubChem (CID 154975677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).