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

C34H33N3O4 — CID 71762342

IUPACethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C34H33N3O4/c1-4-41-33(39)34(28-13-9-6-10-14-28)31(26-15-19-29(20-16-26)35-24(2)38)37(23-25-11-7-5-8-12-25)32(36-34)27-17-21-30(40-3)22-18-27/h5-22,31H,4,23H2,1-3H3,(H,35,38)/t31-,34-/m1/s1
InChIKeyNYIPGVMDMUPPCR-QIKUIUABSA-N
MW547.66 g/mol
LogP6.12
Rot. Bonds9

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

ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 71762342) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID71762342
Molecular FormulaC34H33N3O4
Molecular Weight547.66 g/mol
Exact Mass547.25
IUPAC Nameethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C34H33N3O4/c1-4-41-33(39)34(28-13-9-6-10-14-28)31(26-15-19-29(20-16-26)35-24(2)38)37(23-25-11-7-5-8-12-25)32(36-34)27-17-21-30(40-3)22-18-27/h5-22,31H,4,23H2,1-3H3,(H,35,38)/t31-,34-/m1/s1
InChIKeyNYIPGVMDMUPPCR-QIKUIUABSA-N
XLogP6.12
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 71762342) is ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-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(NC(C)=O)cc1.
What is the InChIKey of ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is NYIPGVMDMUPPCR-QIKUIUABSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-4-41-33(39)34(28-13-9-6-10-14-28)31(26-15-19-29(20-16-26)35-24(2)38)37(23-25-11-7-5-8-12-25)32(36-34)27-17-21-30(40-3)22-18-27/h5-22,31H,4,23H2,1-3H3,(H,35,38)/t31-,34-/m1/s1.
What are the key properties of ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71762342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).