2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid

C24H42N2O9 — CID 130226217

IUPAC2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid
SMILESCCC(C)(NCCOCCOCC=O)C(=O)CCC(NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C24H42N2O9/c1-7-24(6,25-10-12-34-14-15-35-13-11-27)18(28)9-8-17(19(29)30)26-20(31)22(2,3)16-23(4,5)21(32)33/h11,17,25H,7-10,12-16H2,1-6H3,(H,26,31)(H,29,30)(H,32,33)
InChIKeyLNCYDSMVGJCFJV-UHFFFAOYSA-N
MW502.61 g/mol
LogP1.42
Rot. Bonds20

About 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid

2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid (PubChem CID 130226217) has the molecular formula C24H42N2O9 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid.

Molecular Properties

Compound Name2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid
PubChem CID130226217
Molecular FormulaC24H42N2O9
Molecular Weight502.61 g/mol
Exact Mass502.29
IUPAC Name2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid
SMILESCCC(C)(NCCOCCOCC=O)C(=O)CCC(NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C24H42N2O9/c1-7-24(6,25-10-12-34-14-15-35-13-11-27)18(28)9-8-17(19(29)30)26-20(31)22(2,3)16-23(4,5)21(32)33/h11,17,25H,7-10,12-16H2,1-6H3,(H,26,31)(H,29,30)(H,32,33)
InChIKeyLNCYDSMVGJCFJV-UHFFFAOYSA-N
XLogP1.42
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic 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 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid?
The IUPAC name of 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid (CID 130226217) is 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid.
What is the SMILES notation for 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid?
The canonical SMILES for 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid is CCC(C)(NCCOCCOCC=O)C(=O)CCC(NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid?
The InChIKey is LNCYDSMVGJCFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O9/c1-7-24(6,25-10-12-34-14-15-35-13-11-27)18(28)9-8-17(19(29)30)26-20(31)22(2,3)16-23(4,5)21(32)33/h11,17,25H,7-10,12-16H2,1-6H3,(H,26,31)(H,29,30)(H,32,33).
What are the key properties of 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid?
2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid has a molecular weight of 502.61 g/mol, XLogP of 1.42, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-6-methyl-5-oxo-6-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]octanoic acid is sourced from PubChem (CID 130226217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).