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

C21H36FN3O4S — CID 142587885

IUPAC6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
SMILESNCCCCCNC(=O)CCCCCSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C21H36FN3O4S/c22-18(26)10-4-1-8-14-25-20(28)16-17(21(25)29)30-15-9-2-5-11-19(27)24-13-7-3-6-12-23/h17H,1-16,23H2,(H,24,27)
InChIKeyMAFRUZITYNQLEI-UHFFFAOYSA-N
MW445.60 g/mol
LogP2.71
Rot. Bonds18

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

6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride (PubChem CID 142587885) has the molecular formula C21H36FN3O4S and a molecular weight of 445.60 g/mol. Its IUPAC name is 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride.

Molecular Properties

Compound Name6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
PubChem CID142587885
Molecular FormulaC21H36FN3O4S
Molecular Weight445.60 g/mol
Exact Mass445.24
IUPAC Name6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
SMILESNCCCCCNC(=O)CCCCCSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C21H36FN3O4S/c22-18(26)10-4-1-8-14-25-20(28)16-17(21(25)29)30-15-9-2-5-11-19(27)24-13-7-3-6-12-23/h17H,1-16,23H2,(H,24,27)
InChIKeyMAFRUZITYNQLEI-UHFFFAOYSA-N
XLogP2.71
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 52.71
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-[[3-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride
CID 144761108
6-[3-[2-[2-[2-[2-[3-(5-Aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 145598281
6-[3-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 154975677
5-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-methylpentanamide
CID 20760751
6-[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]-N-pentylhexanamide
CID 58052221
N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide
CID 58112361
N-methyl-11-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)undecanamide
CID 58520719
CID 58520721
CID 58520721
6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-pentylhexanamide
CID 58520726
N-[5-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentyl]acetamide
CID 58807565
N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 59089558
N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 59525112

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride?
The IUPAC name of 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride (CID 142587885) is 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride.
What is the SMILES notation for 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride?
The canonical SMILES for 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride is NCCCCCNC(=O)CCCCCSC1CC(=O)N(CCCCCC(=O)F)C1=O.
What is the InChIKey of 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride?
The InChIKey is MAFRUZITYNQLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN3O4S/c22-18(26)10-4-1-8-14-25-20(28)16-17(21(25)29)30-15-9-2-5-11-19(27)24-13-7-3-6-12-23/h17H,1-16,23H2,(H,24,27).
What are the key properties of 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride?
6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride has a molecular weight of 445.60 g/mol, XLogP of 2.71, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride is sourced from PubChem (CID 142587885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).