4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid

C49H92N8O5 — CID 19090203

IUPAC4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(=O)CCC(=O)O)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
InChIInChI=1S/C49H92N8O5/c1-13-17-19-21-23-25-31-61-56-46(5,6)33-37(34-47(56,7)8)39(27-15-3)50-43-53-44(55-45(54-43)52-41(58)29-30-42(59)60)51-40(28-16-4)38-35-48(9,10)57(49(11,12)36-38)62-32-26-24-22-20-18-14-2/h37-40H,13-36H2,1-12H3,(H,59,60)(H3,50,51,52,53,54,55,58)
InChIKeyHRUAACYGAHOCET-UHFFFAOYSA-N
MW873.33 g/mol
LogP11.96
Rot. Bonds30

About 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid

4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19090203) has the molecular formula C49H92N8O5 and a molecular weight of 873.33 g/mol. Its IUPAC name is 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
PubChem CID19090203
Molecular FormulaC49H92N8O5
Molecular Weight873.33 g/mol
Exact Mass872.72
IUPAC Name4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(=O)CCC(=O)O)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
InChIInChI=1S/C49H92N8O5/c1-13-17-19-21-23-25-31-61-56-46(5,6)33-37(34-47(56,7)8)39(27-15-3)50-43-53-44(55-45(54-43)52-41(58)29-30-42(59)60)51-40(28-16-4)38-35-48(9,10)57(49(11,12)36-38)62-32-26-24-22-20-18-14-2/h37-40H,13-36H2,1-12H3,(H,59,60)(H3,50,51,52,53,54,55,58)
InChIKeyHRUAACYGAHOCET-UHFFFAOYSA-N
XLogP11.96
TPSA154.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.33
LogP ≤ 511.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid 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 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid (CID 19090203) is 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid is CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(=O)CCC(=O)O)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C.
What is the InChIKey of 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HRUAACYGAHOCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92N8O5/c1-13-17-19-21-23-25-31-61-56-46(5,6)33-37(34-47(56,7)8)39(27-15-3)50-43-53-44(55-45(54-43)52-41(58)29-30-42(59)60)51-40(28-16-4)38-35-48(9,10)57(49(11,12)36-38)62-32-26-24-22-20-18-14-2/h37-40H,13-36H2,1-12H3,(H,59,60)(H3,50,51,52,53,54,55,58).
What are the key properties of 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 873.33 g/mol, XLogP of 11.96, 30 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19090203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).