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

C33H31N3O4 — CID 71762100

IUPACethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(C(N)=O)cc1
InChIInChI=1S/C33H31N3O4/c1-3-40-32(38)33(27-12-8-5-9-13-27)29(24-14-16-25(17-15-24)30(34)37)36(22-23-10-6-4-7-11-23)31(35-33)26-18-20-28(39-2)21-19-26/h4-21,29H,3,22H2,1-2H3,(H2,34,37)/t29-,33-/m1/s1
InChIKeyFXNIRVWTXRTZNQ-CYTLCNBWSA-N
MW533.63 g/mol
LogP5.26
Rot. Bonds9

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

ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 71762100) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID71762100
Molecular FormulaC33H31N3O4
Molecular Weight533.63 g/mol
Exact Mass533.23
IUPAC Nameethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(C(N)=O)cc1
InChIInChI=1S/C33H31N3O4/c1-3-40-32(38)33(27-12-8-5-9-13-27)29(24-14-16-25(17-15-24)30(34)37)36(22-23-10-6-4-7-11-23)31(35-33)26-18-20-28(39-2)21-19-26/h4-21,29H,3,22H2,1-2H3,(H2,34,37)/t29-,33-/m1/s1
InChIKeyFXNIRVWTXRTZNQ-CYTLCNBWSA-N
XLogP5.26
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.26
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-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 71762100) is ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-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(C(N)=O)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is FXNIRVWTXRTZNQ-CYTLCNBWSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-3-40-32(38)33(27-12-8-5-9-13-27)29(24-14-16-25(17-15-24)30(34)37)36(22-23-10-6-4-7-11-23)31(35-33)26-18-20-28(39-2)21-19-26/h4-21,29H,3,22H2,1-2H3,(H2,34,37)/t29-,33-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 5.26, 9 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-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71762100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).