[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate

C22H33N2O5P — CID 66672908

IUPAC[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCc1cc(C)cc(CCCC(=O)c2ccc(CCC(C)(N)COP(=O)(O)O)n2C)c1
InChIInChI=1S/C22H33N2O5P/c1-16-12-17(2)14-18(13-16)6-5-7-21(25)20-9-8-19(24(20)4)10-11-22(3,23)15-29-30(26,27)28/h8-9,12-14H,5-7,10-11,15,23H2,1-4H3,(H2,26,27,28)
InChIKeyAFJONWJMTLDJQI-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.61
Rot. Bonds11

About [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 66672908) has the molecular formula C22H33N2O5P and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID66672908
Molecular FormulaC22H33N2O5P
Molecular Weight436.49 g/mol
Exact Mass436.21
IUPAC Name[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCc1cc(C)cc(CCCC(=O)c2ccc(CCC(C)(N)COP(=O)(O)O)n2C)c1
InChIInChI=1S/C22H33N2O5P/c1-16-12-17(2)14-18(13-16)6-5-7-21(25)20-9-8-19(24(20)4)10-11-22(3,23)15-29-30(26,27)28/h8-9,12-14H,5-7,10-11,15,23H2,1-4H3,(H2,26,27,28)
InChIKeyAFJONWJMTLDJQI-UHFFFAOYSA-N
XLogP3.61
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate 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-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 66672908) is [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate is Cc1cc(C)cc(CCCC(=O)c2ccc(CCC(C)(N)COP(=O)(O)O)n2C)c1.
What is the InChIKey of [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is AFJONWJMTLDJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2O5P/c1-16-12-17(2)14-18(13-16)6-5-7-21(25)20-9-8-19(24(20)4)10-11-22(3,23)15-29-30(26,27)28/h8-9,12-14H,5-7,10-11,15,23H2,1-4H3,(H2,26,27,28).
What are the key properties of [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 436.49 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 66672908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).