N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide

C15H25N3O4S — CID 58112361

IUPACN-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide
SMILESCNC(=O)CCCCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C15H25N3O4S/c1-16-12(19)6-4-3-5-8-17-13(20)7-9-18-14(21)10-11(23-2)15(18)22/h11H,3-10H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyYLPXYPALSBGAGU-UHFFFAOYSA-N
MW343.45 g/mol
LogP0.29
Rot. Bonds10

About N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide

N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide (PubChem CID 58112361) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide.

Molecular Properties

Compound NameN-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide
PubChem CID58112361
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC NameN-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide
SMILESCNC(=O)CCCCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C15H25N3O4S/c1-16-12(19)6-4-3-5-8-17-13(20)7-9-18-14(21)10-11(23-2)15(18)22/h11H,3-10H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyYLPXYPALSBGAGU-UHFFFAOYSA-N
XLogP0.29
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.29
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

3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-methylpropanamide
CID 134840045
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
[1-[3-(Heptylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
CID 156259966
3-(2-Aminoethylthio)-1-nonylpyrrolidine-2,5-dione
CID 512847
S-(2-acetamidoethyl) 2-(1-methylpyrrolidin-2-yl)(114C)ethanethioate
CID 101691171
5-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-methylpentanamide
CID 20760751
N-butyl-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 57552378
6-[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]-N-pentylhexanamide
CID 58052221
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(6-oxododecyl)propanamide
CID 58112364
N-(4-deuteriobutyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 58114235
N-ethyl-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 58340918

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide?
The IUPAC name of N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide (CID 58112361) is N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide.
What is the SMILES notation for N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide?
The canonical SMILES for N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide is CNC(=O)CCCCCNC(=O)CCN1C(=O)CC(SC)C1=O.
What is the InChIKey of N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide?
The InChIKey is YLPXYPALSBGAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-16-12(19)6-4-3-5-8-17-13(20)7-9-18-14(21)10-11(23-2)15(18)22/h11H,3-10H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide?
N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide has a molecular weight of 343.45 g/mol, XLogP of 0.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanamide is sourced from PubChem (CID 58112361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).