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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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).