3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide

C21H38N2O5 — CID 58331834

IUPAC3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide
SMILESCCCC(NC(C)(C)C)C(=O)C(=O)NCC(=O)CC(COC(C)(C)C)C(C)=O
InChIInChI=1S/C21H38N2O5/c1-9-10-17(23-20(3,4)5)18(26)19(27)22-12-16(25)11-15(14(2)24)13-28-21(6,7)8/h15,17,23H,9-13H2,1-8H3,(H,22,27)
InChIKeyWVAFBYQNXWWQPL-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.21
Rot. Bonds12

About 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide

3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide (PubChem CID 58331834) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide.

Molecular Properties

Compound Name3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide
PubChem CID58331834
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Name3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide
SMILESCCCC(NC(C)(C)C)C(=O)C(=O)NCC(=O)CC(COC(C)(C)C)C(C)=O
InChIInChI=1S/C21H38N2O5/c1-9-10-17(23-20(3,4)5)18(26)19(27)22-12-16(25)11-15(14(2)24)13-28-21(6,7)8/h15,17,23H,9-13H2,1-8H3,(H,22,27)
InChIKeyWVAFBYQNXWWQPL-UHFFFAOYSA-N
XLogP2.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide 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 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide?
The IUPAC name of 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide (CID 58331834) is 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide.
What is the SMILES notation for 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide?
The canonical SMILES for 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide is CCCC(NC(C)(C)C)C(=O)C(=O)NCC(=O)CC(COC(C)(C)C)C(C)=O.
What is the InChIKey of 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide?
The InChIKey is WVAFBYQNXWWQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-9-10-17(23-20(3,4)5)18(26)19(27)22-12-16(25)11-15(14(2)24)13-28-21(6,7)8/h15,17,23H,9-13H2,1-8H3,(H,22,27).
What are the key properties of 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide?
3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide has a molecular weight of 398.54 g/mol, XLogP of 2.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide is sourced from PubChem (CID 58331834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).