3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate

C18H25N3O4 — CID 70252774

IUPAC3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate
SMILESCOC(=O)C1(c2ccccc2)CN(C(=O)OC(C)(C)CCCN)C=N1
InChIInChI=1S/C18H25N3O4/c1-17(2,10-7-11-19)25-16(23)21-12-18(20-13-21,15(22)24-3)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12,19H2,1-3H3
InChIKeyQFAJIWAUBZHHGE-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.05
Rot. Bonds6

About 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate

3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate (PubChem CID 70252774) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate
PubChem CID70252774
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate
SMILESCOC(=O)C1(c2ccccc2)CN(C(=O)OC(C)(C)CCCN)C=N1
InChIInChI=1S/C18H25N3O4/c1-17(2,10-7-11-19)25-16(23)21-12-18(20-13-21,15(22)24-3)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12,19H2,1-3H3
InChIKeyQFAJIWAUBZHHGE-UHFFFAOYSA-N
XLogP2.05
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate?
The IUPAC name of 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate (CID 70252774) is 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate is COC(=O)C1(c2ccccc2)CN(C(=O)OC(C)(C)CCCN)C=N1.
What is the InChIKey of 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate?
The InChIKey is QFAJIWAUBZHHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-17(2,10-7-11-19)25-16(23)21-12-18(20-13-21,15(22)24-3)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12,19H2,1-3H3.
What are the key properties of 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate?
3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-phenyl-4H-imidazole-3,5-dicarboxylate is sourced from PubChem (CID 70252774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).