(4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid

C30H26N2O2 — CID 135002090

IUPAC(4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H26N2O2/c33-29(34)30(21-23-13-5-1-6-14-23)27(25-17-9-3-10-18-25)32(22-24-15-7-2-8-16-24)28(31-30)26-19-11-4-12-20-26/h1-20,27H,21-22H2,(H,33,34)/t27-,30+/m0/s1
InChIKeyQQCWEJPUTSNCHZ-BHBYDHKZSA-N
MW446.55 g/mol
LogP5.76
Rot. Bonds7

About (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid

(4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid (PubChem CID 135002090) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
PubChem CID135002090
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Name(4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H26N2O2/c33-29(34)30(21-23-13-5-1-6-14-23)27(25-17-9-3-10-18-25)32(22-24-15-7-2-8-16-24)28(31-30)26-19-11-4-12-20-26/h1-20,27H,21-22H2,(H,33,34)/t27-,30+/m0/s1
InChIKeyQQCWEJPUTSNCHZ-BHBYDHKZSA-N
XLogP5.76
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R*,5R*)-1-Benzyl-2,4,5-triphenyl-4,5-dihydro-1H-imidazole-4-carboxylic acid ethyl ester
CID 25210570
ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231810
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
ethyl (4R,5R)-3-benzyl-4-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591590
ethyl (4R,5R)-3-benzyl-2,5-diphenyl-4-[4-(trifluoromethyl)phenyl]-4H-imidazole-5-carboxylate
CID 44591606
ethyl 3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25261861
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
[(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazol-5-yl]methanol
CID 25231642
methyl (4R,5R)-3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591521
methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate
CID 44591522
methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591523
propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591542

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid?
The IUPAC name of (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid (CID 135002090) is (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid?
The canonical SMILES for (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid is O=C(O)[C@]1(Cc2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid?
The InChIKey is QQCWEJPUTSNCHZ-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H26N2O2/c33-29(34)30(21-23-13-5-1-6-14-23)27(25-17-9-3-10-18-25)32(22-24-15-7-2-8-16-24)28(31-30)26-19-11-4-12-20-26/h1-20,27H,21-22H2,(H,33,34)/t27-,30+/m0/s1.
What are the key properties of (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid?
(4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid is sourced from PubChem (CID 135002090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).