N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide

C16H22N4O6 — CID 59481976

IUPACN-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide
SMILESCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C16H22N4O6/c1-3-12(22)19-11(16(26)18-10(2)21)9-13(23)17-7-4-8-20-14(24)5-6-15(20)25/h5-6,11H,3-4,7-9H2,1-2H3,(H,17,23)(H,19,22)(H,18,21,26)
InChIKeyUAGKPGSRZMVFED-UHFFFAOYSA-N
MW366.37 g/mol
LogP-1.63
Rot. Bonds9

About N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide

N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide (PubChem CID 59481976) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide.

Molecular Properties

Compound NameN-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide
PubChem CID59481976
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC NameN-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide
SMILESCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C16H22N4O6/c1-3-12(22)19-11(16(26)18-10(2)21)9-13(23)17-7-4-8-20-14(24)5-6-15(20)25/h5-6,11H,3-4,7-9H2,1-2H3,(H,17,23)(H,19,22)(H,18,21,26)
InChIKeyUAGKPGSRZMVFED-UHFFFAOYSA-N
XLogP-1.63
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide?
The IUPAC name of N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide (CID 59481976) is N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide.
What is the SMILES notation for N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide?
The canonical SMILES for N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide is CCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O.
What is the InChIKey of N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide?
The InChIKey is UAGKPGSRZMVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-3-12(22)19-11(16(26)18-10(2)21)9-13(23)17-7-4-8-20-14(24)5-6-15(20)25/h5-6,11H,3-4,7-9H2,1-2H3,(H,17,23)(H,19,22)(H,18,21,26).
What are the key properties of N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide?
N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide has a molecular weight of 366.37 g/mol, XLogP of -1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide is sourced from PubChem (CID 59481976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).