(2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide

C28H53N7O2 — CID 24978575

IUPAC(2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
SMILESCC[C@H](C)Cc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C28H53N7O2/c1-3-24(2)22-25-23-35(33-32-25)26(14-11-12-16-29)28(37)31-17-13-9-7-5-4-6-8-10-15-27(36)34-20-18-30-19-21-34/h23-24,26,30H,3-22,29H2,1-2H3,(H,31,37)/t24-,26-/m0/s1
InChIKeyLRVXSTXOCOVSQU-AHWVRZQESA-N
MW519.78 g/mol
LogP3.60
Rot. Bonds20

About (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide

(2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide (PubChem CID 24978575) has the molecular formula C28H53N7O2 and a molecular weight of 519.78 g/mol. Its IUPAC name is (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
PubChem CID24978575
Molecular FormulaC28H53N7O2
Molecular Weight519.78 g/mol
Exact Mass519.43
IUPAC Name(2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
SMILESCC[C@H](C)Cc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C28H53N7O2/c1-3-24(2)22-25-23-35(33-32-25)26(14-11-12-16-29)28(37)31-17-13-9-7-5-4-6-8-10-15-27(36)34-20-18-30-19-21-34/h23-24,26,30H,3-22,29H2,1-2H3,(H,31,37)/t24-,26-/m0/s1
InChIKeyLRVXSTXOCOVSQU-AHWVRZQESA-N
XLogP3.60
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.78
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)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-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The IUPAC name of (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide (CID 24978575) is (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide is CC[C@H](C)Cc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1.
What is the InChIKey of (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The InChIKey is LRVXSTXOCOVSQU-AHWVRZQESA-N. The full InChI is InChI=1S/C28H53N7O2/c1-3-24(2)22-25-23-35(33-32-25)26(14-11-12-16-29)28(37)31-17-13-9-7-5-4-6-8-10-15-27(36)34-20-18-30-19-21-34/h23-24,26,30H,3-22,29H2,1-2H3,(H,31,37)/t24-,26-/m0/s1.
What are the key properties of (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
(2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide has a molecular weight of 519.78 g/mol, XLogP of 3.60, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide is sourced from PubChem (CID 24978575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).