N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide

C16H25N3O4 — CID 59301939

IUPACN-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25N3O4/c1-12(2)5-6-14(21)18-10-9-17-13(20)4-3-11-19-15(22)7-8-16(19)23/h7-8,12H,3-6,9-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyIKBGODPOGGEOMK-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.36
Rot. Bonds10

About N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide

N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide (PubChem CID 59301939) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide
PubChem CID59301939
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC NameN-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25N3O4/c1-12(2)5-6-14(21)18-10-9-17-13(20)4-3-11-19-15(22)7-8-16(19)23/h7-8,12H,3-6,9-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyIKBGODPOGGEOMK-UHFFFAOYSA-N
XLogP0.36
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.36
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 N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide?
The IUPAC name of N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide (CID 59301939) is N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide.
What is the SMILES notation for N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide?
The canonical SMILES for N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide is CC(C)CCC(=O)NCCNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide?
The InChIKey is IKBGODPOGGEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-12(2)5-6-14(21)18-10-9-17-13(20)4-3-11-19-15(22)7-8-16(19)23/h7-8,12H,3-6,9-11H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide?
N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide has a molecular weight of 323.39 g/mol, XLogP of 0.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-4-methylpentanamide is sourced from PubChem (CID 59301939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).