ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate

C38H35N3O2 — CID 71761866

IUPACethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C38H35N3O2/c1-2-43-37(42)38(33-21-13-6-14-22-33)35(31-23-25-34(26-24-31)39-27-29-15-7-3-8-16-29)41(28-30-17-9-4-10-18-30)36(40-38)32-19-11-5-12-20-32/h3-26,35,39H,2,27-28H2,1H3/t35-,38-/m1/s1
InChIKeyJHYOCAIHVHJANU-FOYYQAIFSA-N
MW565.72 g/mol
LogP7.76
Rot. Bonds10

About ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 71761866) has the molecular formula C38H35N3O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate
PubChem CID71761866
Molecular FormulaC38H35N3O2
Molecular Weight565.72 g/mol
Exact Mass565.27
IUPAC Nameethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C38H35N3O2/c1-2-43-37(42)38(33-21-13-6-14-22-33)35(31-23-25-34(26-24-31)39-27-29-15-7-3-8-16-29)41(28-30-17-9-4-10-18-30)36(40-38)32-19-11-5-12-20-32/h3-26,35,39H,2,27-28H2,1H3/t35-,38-/m1/s1
InChIKeyJHYOCAIHVHJANU-FOYYQAIFSA-N
XLogP7.76
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate (CID 71761866) is ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is JHYOCAIHVHJANU-FOYYQAIFSA-N. The full InChI is InChI=1S/C38H35N3O2/c1-2-43-37(42)38(33-21-13-6-14-22-33)35(31-23-25-34(26-24-31)39-27-29-15-7-3-8-16-29)41(28-30-17-9-4-10-18-30)36(40-38)32-19-11-5-12-20-32/h3-26,35,39H,2,27-28H2,1H3/t35-,38-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 565.72 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2,5-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71761866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).