(4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid

C21H24N2O2 — CID 135002327

IUPAC(4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid
SMILESCC1=N[C@@](C(=O)O)(C(C)C)[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-15(2)21(20(24)25)19(18-12-8-5-9-13-18)23(16(3)22-21)14-17-10-6-4-7-11-17/h4-13,15,19H,14H2,1-3H3,(H,24,25)/t19-,21-/m0/s1
InChIKeyUDFBYDLIUWPZRZ-FPOVZHCZSA-N
MW336.44 g/mol
LogP4.14
Rot. Bonds5

About (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid

(4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid (PubChem CID 135002327) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid
PubChem CID135002327
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid
SMILESCC1=N[C@@](C(=O)O)(C(C)C)[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-15(2)21(20(24)25)19(18-12-8-5-9-13-18)23(16(3)22-21)14-17-10-6-4-7-11-17/h4-13,15,19H,14H2,1-3H3,(H,24,25)/t19-,21-/m0/s1
InChIKeyUDFBYDLIUWPZRZ-FPOVZHCZSA-N
XLogP4.14
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
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
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid
CID 11669973
(4S,5S)-3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
CID 57675504
(4S,5S)-3-benzyl-2,5-dimethyl-4-phenyl-4H-imidazole-5-carboxylic acid
CID 70864045
methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
CID 23629772
methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 23629833
methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
CID 23629883
methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23629885

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid?
The IUPAC name of (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid (CID 135002327) is (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid.
What is the SMILES notation for (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid?
The canonical SMILES for (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid is CC1=N[C@@](C(=O)O)(C(C)C)[C@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid?
The InChIKey is UDFBYDLIUWPZRZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(2)21(20(24)25)19(18-12-8-5-9-13-18)23(16(3)22-21)14-17-10-6-4-7-11-17/h4-13,15,19H,14H2,1-3H3,(H,24,25)/t19-,21-/m0/s1.
What are the key properties of (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid?
(4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-benzyl-2-methyl-4-phenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid is sourced from PubChem (CID 135002327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).