N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide

C15H21N3O5 — CID 59481924

IUPACN-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide
SMILESCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C15H21N3O5/c1-3-12(20)17-11(15(23)16-10(2)19)6-4-5-9-18-13(21)7-8-14(18)22/h7-8,11H,3-6,9H2,1-2H3,(H,17,20)(H,16,19,23)
InChIKeyHWKHFPAYNWUSJN-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.36
Rot. Bonds8

About N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide

N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide (PubChem CID 59481924) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide.

Molecular Properties

Compound NameN-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide
PubChem CID59481924
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC NameN-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide
SMILESCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C15H21N3O5/c1-3-12(20)17-11(15(23)16-10(2)19)6-4-5-9-18-13(21)7-8-14(18)22/h7-8,11H,3-6,9H2,1-2H3,(H,17,20)(H,16,19,23)
InChIKeyHWKHFPAYNWUSJN-UHFFFAOYSA-N
XLogP-0.36
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.36
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-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide?
The IUPAC name of N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide (CID 59481924) is N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide.
What is the SMILES notation for N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide?
The canonical SMILES for N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide is CCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O.
What is the InChIKey of N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide?
The InChIKey is HWKHFPAYNWUSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-3-12(20)17-11(15(23)16-10(2)19)6-4-5-9-18-13(21)7-8-14(18)22/h7-8,11H,3-6,9H2,1-2H3,(H,17,20)(H,16,19,23).
What are the key properties of N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide?
N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide has a molecular weight of 323.35 g/mol, XLogP of -0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-6-(2,5-dioxopyrrol-1-yl)-2-(propanoylamino)hexanamide is sourced from PubChem (CID 59481924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).