N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

C20H35N3O4S — CID 59525112

IUPACN-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCCSC1CC(=O)N(CCCCCC(=O)NCCCCC(C)NC(C)=O)C1=O
InChIInChI=1S/C20H35N3O4S/c1-4-28-17-14-19(26)23(20(17)27)13-9-5-6-11-18(25)21-12-8-7-10-15(2)22-16(3)24/h15,17H,4-14H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyYYZLMOBWWZNMCY-UHFFFAOYSA-N
MW413.58 g/mol
LogP2.24
Rot. Bonds14

About N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 59525112) has the molecular formula C20H35N3O4S and a molecular weight of 413.58 g/mol. Its IUPAC name is N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

Compound NameN-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
PubChem CID59525112
Molecular FormulaC20H35N3O4S
Molecular Weight413.58 g/mol
Exact Mass413.23
IUPAC NameN-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCCSC1CC(=O)N(CCCCCC(=O)NCCCCC(C)NC(C)=O)C1=O
InChIInChI=1S/C20H35N3O4S/c1-4-28-17-14-19(26)23(20(17)27)13-9-5-6-11-18(25)21-12-8-7-10-15(2)22-16(3)24/h15,17H,4-14H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyYYZLMOBWWZNMCY-UHFFFAOYSA-N
XLogP2.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one
CID 56659135
(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one
CID 56666095
6-[3-[6-(5-Aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 142587885
6-[3-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 154975677
3-(2-Aminoethylthio)-1-nonylpyrrolidine-2,5-dione
CID 512847
2-ethyl-N-[2-(1-nonyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylethyl]hexanamide
CID 512848
S-(2-acetamidoethyl) 2-(1-methylpyrrolidin-2-yl)(114C)ethanethioate
CID 101691171
5-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-methylpentanamide
CID 20760751
3-(2-Aminoethylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43638414
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
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide
CID 58112364

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The IUPAC name of N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (CID 59525112) is N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.
What is the SMILES notation for N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The canonical SMILES for N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide is CCSC1CC(=O)N(CCCCCC(=O)NCCCCC(C)NC(C)=O)C1=O.
What is the InChIKey of N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The InChIKey is YYZLMOBWWZNMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4S/c1-4-28-17-14-19(26)23(20(17)27)13-9-5-6-11-18(25)21-12-8-7-10-15(2)22-16(3)24/h15,17H,4-14H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 413.58 g/mol, XLogP of 2.24, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamidohexyl)-6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 59525112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).