[(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate

C23H30N3O5P — CID 44565739

IUPAC[(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCCc3ccccc3)cc2)[nH]1
InChIInChI=1S/C23H30N3O5P/c1-23(24,17-31-32(27,28)29)22-25-16-21(26-22)19-11-13-20(14-12-19)30-15-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17,24H2,1H3,(H,25,26)(H2,27,28,29)/t23-/m0/s1
InChIKeyMJFHVHNIHASYLI-QHCPKHFHSA-N
MW459.48 g/mol
LogP4.15
Rot. Bonds12

About [(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate

[(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 44565739) has the molecular formula C23H30N3O5P and a molecular weight of 459.48 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
PubChem CID44565739
Molecular FormulaC23H30N3O5P
Molecular Weight459.48 g/mol
Exact Mass459.19
IUPAC Name[(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCCc3ccccc3)cc2)[nH]1
InChIInChI=1S/C23H30N3O5P/c1-23(24,17-31-32(27,28)29)22-25-16-21(26-22)19-11-13-20(14-12-19)30-15-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17,24H2,1H3,(H,25,26)(H2,27,28,29)/t23-/m0/s1
InChIKeyMJFHVHNIHASYLI-QHCPKHFHSA-N
XLogP4.15
TPSA130.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.15
H-Bond Donors ≤ 54
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-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 44565739) is [(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCCc3ccccc3)cc2)[nH]1.
What is the InChIKey of [(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is MJFHVHNIHASYLI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30N3O5P/c1-23(24,17-31-32(27,28)29)22-25-16-21(26-22)19-11-13-20(14-12-19)30-15-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17,24H2,1H3,(H,25,26)(H2,27,28,29)/t23-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 459.48 g/mol, XLogP of 4.15, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[5-[4-(5-phenylpentoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 44565739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).