[(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate

C21H31N2O5P — CID 11611541

IUPAC[(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate
SMILESCn1c(CC[C@@](C)(N)COP(=O)(O)O)ccc1C(=O)CCCCc1ccccc1
InChIInChI=1S/C21H31N2O5P/c1-21(22,16-28-29(25,26)27)15-14-18-12-13-19(23(18)2)20(24)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13H,6-7,10-11,14-16,22H2,1-2H3,(H2,25,26,27)/t21-/m1/s1
InChIKeyCQGFJGRNXUGGCY-OAQYLSRUSA-N
MW422.46 g/mol
LogP3.38
Rot. Bonds12

About [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate

[(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate (PubChem CID 11611541) has the molecular formula C21H31N2O5P and a molecular weight of 422.46 g/mol. Its IUPAC name is [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate
PubChem CID11611541
Molecular FormulaC21H31N2O5P
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name[(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate
SMILESCn1c(CC[C@@](C)(N)COP(=O)(O)O)ccc1C(=O)CCCCc1ccccc1
InChIInChI=1S/C21H31N2O5P/c1-21(22,16-28-29(25,26)27)15-14-18-12-13-19(23(18)2)20(24)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13H,6-7,10-11,14-16,22H2,1-2H3,(H2,25,26,27)/t21-/m1/s1
InChIKeyCQGFJGRNXUGGCY-OAQYLSRUSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate (CID 11611541) is [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate is Cn1c(CC[C@@](C)(N)COP(=O)(O)O)ccc1C(=O)CCCCc1ccccc1.
What is the InChIKey of [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate?
The InChIKey is CQGFJGRNXUGGCY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H31N2O5P/c1-21(22,16-28-29(25,26)27)15-14-18-12-13-19(23(18)2)20(24)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13H,6-7,10-11,14-16,22H2,1-2H3,(H2,25,26,27)/t21-/m1/s1.
What are the key properties of [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate?
[(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate has a molecular weight of 422.46 g/mol, XLogP of 3.38, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 11611541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).