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

C39H37N3O3 — CID 71762768

IUPACethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C39H37N3O3/c1-3-45-38(43)39(33-17-11-6-12-18-33)36(31-19-23-34(24-20-31)40-27-29-13-7-4-8-14-29)42(28-30-15-9-5-10-16-30)37(41-39)32-21-25-35(44-2)26-22-32/h4-26,36,40H,3,27-28H2,1-2H3/t36-,39-/m1/s1
InChIKeyXXDLWRCUPASJGY-AEGYFVCZSA-N
MW595.74 g/mol
LogP7.77
Rot. Bonds11

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

ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 71762768) has the molecular formula C39H37N3O3 and a molecular weight of 595.74 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID71762768
Molecular FormulaC39H37N3O3
Molecular Weight595.74 g/mol
Exact Mass595.28
IUPAC Nameethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C39H37N3O3/c1-3-45-38(43)39(33-17-11-6-12-18-33)36(31-19-23-34(24-20-31)40-27-29-13-7-4-8-14-29)42(28-30-15-9-5-10-16-30)37(41-39)32-21-25-35(44-2)26-22-32/h4-26,36,40H,3,27-28H2,1-2H3/t36-,39-/m1/s1
InChIKeyXXDLWRCUPASJGY-AEGYFVCZSA-N
XLogP7.77
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 71762768) is ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is XXDLWRCUPASJGY-AEGYFVCZSA-N. The full InChI is InChI=1S/C39H37N3O3/c1-3-45-38(43)39(33-17-11-6-12-18-33)36(31-19-23-34(24-20-31)40-27-29-13-7-4-8-14-29)42(28-30-15-9-5-10-16-30)37(41-39)32-21-25-35(44-2)26-22-32/h4-26,36,40H,3,27-28H2,1-2H3/t36-,39-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71762768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).