(2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide

C14H22N4O4 — CID 58680633

IUPAC(2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
SMILESCN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C14H22N4O4/c1-16-10(14(15)22)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21/h5-6,10,16H,2-4,7-9H2,1H3,(H2,15,22)(H,17,19)/t10-/m0/s1
InChIKeySDCHUEATHMCDFQ-JTQLQIEISA-N
MW310.35 g/mol
LogP-1.34
Rot. Bonds10

About (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide

(2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide (PubChem CID 58680633) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide.

Molecular Properties

Compound Name(2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
PubChem CID58680633
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name(2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
SMILESCN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C14H22N4O4/c1-16-10(14(15)22)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21/h5-6,10,16H,2-4,7-9H2,1H3,(H2,15,22)(H,17,19)/t10-/m0/s1
InChIKeySDCHUEATHMCDFQ-JTQLQIEISA-N
XLogP-1.34
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?
The IUPAC name of (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide (CID 58680633) is (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide.
What is the SMILES notation for (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?
The canonical SMILES for (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide is CN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?
The InChIKey is SDCHUEATHMCDFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N4O4/c1-16-10(14(15)22)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21/h5-6,10,16H,2-4,7-9H2,1H3,(H2,15,22)(H,17,19)/t10-/m0/s1.
What are the key properties of (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?
(2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide has a molecular weight of 310.35 g/mol, XLogP of -1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide is sourced from PubChem (CID 58680633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).