[(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate

C37H32N2O2 — CID 69269481

IUPAC[(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESC[C@H](OC(=O)[C@@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C37H32N2O2/c1-28(30-19-9-3-10-20-30)41-36(40)37(33-25-15-6-16-26-33)34(31-21-11-4-12-22-31)39(27-29-17-7-2-8-18-29)35(38-37)32-23-13-5-14-24-32/h2-26,28,34H,27H2,1H3/t28-,34+,37-/m0/s1
InChIKeyNQJZNHXMDZJTDK-ZEFJTTDVSA-N
MW536.68 g/mol
LogP7.89
Rot. Bonds8

About [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate

[(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (PubChem CID 69269481) has the molecular formula C37H32N2O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
PubChem CID69269481
Molecular FormulaC37H32N2O2
Molecular Weight536.68 g/mol
Exact Mass536.25
IUPAC Name[(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESC[C@H](OC(=O)[C@@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C37H32N2O2/c1-28(30-19-9-3-10-20-30)41-36(40)37(33-25-15-6-16-26-33)34(31-21-11-4-12-22-31)39(27-29-17-7-2-8-18-29)35(38-37)32-23-13-5-14-24-32/h2-26,28,34H,27H2,1H3/t28-,34+,37-/m0/s1
InChIKeyNQJZNHXMDZJTDK-ZEFJTTDVSA-N
XLogP7.89
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (CID 69269481) is [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is C[C@H](OC(=O)[C@@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The InChIKey is NQJZNHXMDZJTDK-ZEFJTTDVSA-N. The full InChI is InChI=1S/C37H32N2O2/c1-28(30-19-9-3-10-20-30)41-36(40)37(33-25-15-6-16-26-33)34(31-21-11-4-12-22-31)39(27-29-17-7-2-8-18-29)35(38-37)32-23-13-5-14-24-32/h2-26,28,34H,27H2,1H3/t28-,34+,37-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
[(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 69269481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).