2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide

C32H57N3O4 — CID 70169927

IUPAC2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(NC(=O)CCCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C32H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28(32(33)39)34-29(36)24-22-27-35-30(37)25-26-31(35)38/h25-26,28H,2-24,27H2,1H3,(H2,33,39)(H,34,36)
InChIKeyGTXPQYGOSWRVFW-UHFFFAOYSA-N
MW547.83 g/mol
LogP6.87
Rot. Bonds27

About 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide

2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide (PubChem CID 70169927) has the molecular formula C32H57N3O4 and a molecular weight of 547.83 g/mol. Its IUPAC name is 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide.

Molecular Properties

Compound Name2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide
PubChem CID70169927
Molecular FormulaC32H57N3O4
Molecular Weight547.83 g/mol
Exact Mass547.43
IUPAC Name2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(NC(=O)CCCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C32H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28(32(33)39)34-29(36)24-22-27-35-30(37)25-26-31(35)38/h25-26,28H,2-24,27H2,1H3,(H2,33,39)(H,34,36)
InChIKeyGTXPQYGOSWRVFW-UHFFFAOYSA-N
XLogP6.87
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.83
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide?
The IUPAC name of 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide (CID 70169927) is 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide.
What is the SMILES notation for 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide?
The canonical SMILES for 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCC(NC(=O)CCCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide?
The InChIKey is GTXPQYGOSWRVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28(32(33)39)34-29(36)24-22-27-35-30(37)25-26-31(35)38/h25-26,28H,2-24,27H2,1H3,(H2,33,39)(H,34,36).
What are the key properties of 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide?
2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide has a molecular weight of 547.83 g/mol, XLogP of 6.87, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]tetracosanamide is sourced from PubChem (CID 70169927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).