6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride

C18H32FN3O4S — CID 144761108

IUPAC6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride
SMILESCN(CCCCCC(=O)F)C(=O)CC(C=O)SCC(=O)NCCCCCN
InChIInChI=1S/C18H32FN3O4S/c1-22(11-7-2-4-8-16(19)24)18(26)12-15(13-23)27-14-17(25)21-10-6-3-5-9-20/h13,15H,2-12,14,20H2,1H3,(H,21,25)
InChIKeyVCQZYOIEAFVXAX-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.44
Rot. Bonds17

About 6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride

6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride (PubChem CID 144761108) has the molecular formula C18H32FN3O4S and a molecular weight of 405.54 g/mol. Its IUPAC name is 6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride.

Molecular Properties

Compound Name6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride
PubChem CID144761108
Molecular FormulaC18H32FN3O4S
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride
SMILESCN(CCCCCC(=O)F)C(=O)CC(C=O)SCC(=O)NCCCCCN
InChIInChI=1S/C18H32FN3O4S/c1-22(11-7-2-4-8-16(19)24)18(26)12-15(13-23)27-14-17(25)21-10-6-3-5-9-20/h13,15H,2-12,14,20H2,1H3,(H,21,25)
InChIKeyVCQZYOIEAFVXAX-UHFFFAOYSA-N
XLogP1.44
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[6-(5-Aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 142587885
6-[[3-[2-[2-[2-[2-[3-(5-Aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]hexanoyl fluoride
CID 145598291
6-[3-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 154975677
6-[Methyl-[4-oxo-3-(2-oxopropylsulfanyl)butanoyl]amino]hexanoyl fluoride
CID 145598277
N-[3-(dimethylamino)propyl]-6-(3-methoxypropylsulfanyl)hexanamide
CID 88901283
2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide
CID 89353259
6-[2,5-Dioxo-3-(2-oxoethylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine
CID 142587879
N-[2-(dimethylamino)ethyl]-6-(3-methoxypropylsulfanyl)hexanamide;ethane
CID 143085255
6-[2,5-Dioxo-3-(6-oxohexylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride;pentane-1,5-diamine
CID 145598271
6-[2,5-Dioxo-3-[6-oxo-6-(pentylamino)hexyl]sulfanylpyrrolidin-1-yl]hexanamide
CID 145598273
Ethane;6-[methyl-[4-oxo-3-(2-oxopropylsulfanyl)butanoyl]amino]hexanoyl fluoride
CID 145598276
6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(4,4-dimethylpentyl)hexanamide
CID 161662265

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride?
The IUPAC name of 6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride (CID 144761108) is 6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride.
What is the SMILES notation for 6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride?
The canonical SMILES for 6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride is CN(CCCCCC(=O)F)C(=O)CC(C=O)SCC(=O)NCCCCCN.
What is the InChIKey of 6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride?
The InChIKey is VCQZYOIEAFVXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN3O4S/c1-22(11-7-2-4-8-16(19)24)18(26)12-15(13-23)27-14-17(25)21-10-6-3-5-9-20/h13,15H,2-12,14,20H2,1H3,(H,21,25).
What are the key properties of 6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride?
6-[[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-4-oxobutanoyl]-methylamino]hexanoyl fluoride has a molecular weight of 405.54 g/mol, XLogP of 1.44, 17 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-4-oxobutanoyl]-methylamino]hexanoyl fluoride is sourced from PubChem (CID 144761108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).