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

C19H27N3O4 — CID 70255069

IUPAC3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)CCCN)C=N1
InChIInChI=1S/C19H27N3O4/c1-18(2,10-7-11-20)26-17(24)22-13-19(21-14-22,16(23)25-3)12-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13,20H2,1-3H3
InChIKeyZZNVYMVAFKISCL-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.14
Rot. Bonds7

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

3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate (PubChem CID 70255069) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate
PubChem CID70255069
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)CCCN)C=N1
InChIInChI=1S/C19H27N3O4/c1-18(2,10-7-11-20)26-17(24)22-13-19(21-14-22,16(23)25-3)12-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13,20H2,1-3H3
InChIKeyZZNVYMVAFKISCL-UHFFFAOYSA-N
XLogP2.14
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate with MolForge

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Related Compounds

3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate
CID 70255722
methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate
CID 175304795
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate
CID 142960074
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11394792
methyl 4,4-dibenzyl-5-oxoimidazole-1-carboxylate
CID 177406805
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11313008
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894

Frequently Asked Questions

What is the IUPAC name of 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate?
The IUPAC name of 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate (CID 70255069) is 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate is COC(=O)C1(Cc2ccccc2)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-benzyl-4H-imidazole-3,5-dicarboxylate?
The InChIKey is ZZNVYMVAFKISCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-18(2,10-7-11-20)26-17(24)22-13-19(21-14-22,16(23)25-3)12-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13,20H2,1-3H3.
What are the key properties of 3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate?
3-O-(5-amino-2-methylpentan-2-yl) 5-O-methyl 5-benzyl-4H-imidazole-3,5-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.14, 7 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-benzyl-4H-imidazole-3,5-dicarboxylate is sourced from PubChem (CID 70255069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).