N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide

C17H26N2O5 — CID 159447859

IUPACN-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide
SMILESCCC(=O)CC(CCCCN1C(=O)CC(C)C1=O)C(=O)NC(C)=O
InChIInChI=1S/C17H26N2O5/c1-4-14(21)10-13(16(23)18-12(3)20)7-5-6-8-19-15(22)9-11(2)17(19)24/h11,13H,4-10H2,1-3H3,(H,18,20,23)
InChIKeyJBJIGTCRUFPWSK-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.20
Rot. Bonds9

About N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide

N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide (PubChem CID 159447859) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide.

Molecular Properties

Compound NameN-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide
PubChem CID159447859
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC NameN-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide
SMILESCCC(=O)CC(CCCCN1C(=O)CC(C)C1=O)C(=O)NC(C)=O
InChIInChI=1S/C17H26N2O5/c1-4-14(21)10-13(16(23)18-12(3)20)7-5-6-8-19-15(22)9-11(2)17(19)24/h11,13H,4-10H2,1-3H3,(H,18,20,23)
InChIKeyJBJIGTCRUFPWSK-UHFFFAOYSA-N
XLogP1.20
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
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-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide?
The IUPAC name of N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide (CID 159447859) is N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide.
What is the SMILES notation for N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide?
The canonical SMILES for N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide is CCC(=O)CC(CCCCN1C(=O)CC(C)C1=O)C(=O)NC(C)=O.
What is the InChIKey of N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide?
The InChIKey is JBJIGTCRUFPWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-4-14(21)10-13(16(23)18-12(3)20)7-5-6-8-19-15(22)9-11(2)17(19)24/h11,13H,4-10H2,1-3H3,(H,18,20,23).
What are the key properties of N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide?
N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide has a molecular weight of 338.40 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide is sourced from PubChem (CID 159447859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).