[(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium

C34H42FN4O3+ — CID 87847886

About [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium

[(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium (PubChem CID 87847886) has the molecular formula C34H42FN4O3+ and a molecular weight of 573.73 g/mol. Its IUPAC name is [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium.

Molecular Properties

• Compound Name: [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium
• PubChem CID: 87847886
• Molecular Formula: C34H42FN4O3+
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium
• SMILES: COCC(=O)[N+](C[C@H](F)CN)(c1ccccc1)[C@@H](c1nc(-c2ccccc2)cn1Cc1cccc(OC)c1)C(C)(C)C
• InChI: InChI=1S/C34H42FN4O3/c1-34(2,3)32(39(23-27(35)20-36,31(40)24-41-4)28-16-10-7-11-17-28)33-37-30(26-14-8-6-9-15-26)22-38(33)21-25-13-12-18-29(19-25)42-5/h6-19,22,27,32H,20-21,23-24,36H2,1-5H3/q+1/t27-,32+,39?/m1/s1
• InChIKey: WPLVTRUORRWWPG-IQQTZNTDSA-N
• XLogP: 6.17
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium?

The IUPAC name of [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium (CID 87847886) is [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium.

What is the SMILES notation for [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium?

The canonical SMILES for [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium is COCC(=O)[N+](C[C@H](F)CN)(c1ccccc1)[C@@H](c1nc(-c2ccccc2)cn1Cc1cccc(OC)c1)C(C)(C)C.

What is the InChIKey of [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium?

The InChIKey is WPLVTRUORRWWPG-IQQTZNTDSA-N. The full InChI is InChI=1S/C34H42FN4O3/c1-34(2,3)32(39(23-27(35)20-36,31(40)24-41-4)28-16-10-7-11-17-28)33-37-30(26-14-8-6-9-15-26)22-38(33)21-25-13-12-18-29(19-25)42-5/h6-19,22,27,32H,20-21,23-24,36H2,1-5H3/q+1/t27-,32+,39?/m1/s1.

What are the key properties of [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium?

[(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium has a molecular weight of 573.73 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-amino-2-fluoropropyl]-(2-methoxyacetyl)-[(1R)-1-[1-[(3-methoxyphenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-phenylazanium is sourced from PubChem (CID 87847886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).