[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate

C21H31N2O5P — CID 10173336

IUPAC[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCCn1c(CCC(C)(N)COP(=O)(O)O)ccc1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H31N2O5P/c1-3-23-18(14-15-21(2,22)16-28-29(25,26)27)12-13-19(23)20(24)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13H,3,7,10-11,14-16,22H2,1-2H3,(H2,25,26,27)
InChIKeyOMWADJIYTIYPDT-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.47
Rot. Bonds12

About [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 10173336) has the molecular formula C21H31N2O5P and a molecular weight of 422.46 g/mol. Its IUPAC name is [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID10173336
Molecular FormulaC21H31N2O5P
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCCn1c(CCC(C)(N)COP(=O)(O)O)ccc1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H31N2O5P/c1-3-23-18(14-15-21(2,22)16-28-29(25,26)27)12-13-19(23)20(24)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13H,3,7,10-11,14-16,22H2,1-2H3,(H2,25,26,27)
InChIKeyOMWADJIYTIYPDT-UHFFFAOYSA-N
XLogP3.47
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 66672908
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848
[(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate
CID 59655591
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
CID 69268048
tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate
CID 66672919
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
CID 11993068
1-[5-[(2R)-2-amino-4-hydroxy-2-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
CID 146159861

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 10173336) is [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate is CCn1c(CCC(C)(N)COP(=O)(O)O)ccc1C(=O)CCCc1ccccc1.
What is the InChIKey of [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is OMWADJIYTIYPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2O5P/c1-3-23-18(14-15-21(2,22)16-28-29(25,26)27)12-13-19(23)20(24)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13H,3,7,10-11,14-16,22H2,1-2H3,(H2,25,26,27).
What are the key properties of [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 422.46 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 10173336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).