ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate

C41H40N2O7S — CID 157284906

IUPACethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(CO)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(CS(=O)(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C41H40N2O7S/c1-4-50-40(45)41(34-13-9-6-10-14-34)38(43(26-29-11-7-5-8-12-29)39(42-41)33-21-15-30(27-44)16-22-33)32-19-17-31(18-20-32)28-51(46,47)37-24-23-35(48-2)25-36(37)49-3/h5-25,38,44H,4,26-28H2,1-3H3/t38-,41-/m1/s1
InChIKeyOCIRJANHPNBISV-XQUWYEIYSA-N
MW704.85 g/mol
LogP6.63
Rot. Bonds13

About ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 157284906) has the molecular formula C41H40N2O7S and a molecular weight of 704.85 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID157284906
Molecular FormulaC41H40N2O7S
Molecular Weight704.85 g/mol
Exact Mass704.26
IUPAC Nameethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(CO)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(CS(=O)(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C41H40N2O7S/c1-4-50-40(45)41(34-13-9-6-10-14-34)38(43(26-29-11-7-5-8-12-29)39(42-41)33-21-15-30(27-44)16-22-33)32-19-17-31(18-20-32)28-51(46,47)37-24-23-35(48-2)25-36(37)49-3/h5-25,38,44H,4,26-28H2,1-3H3/t38-,41-/m1/s1
InChIKeyOCIRJANHPNBISV-XQUWYEIYSA-N
XLogP6.63
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 44591588
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CID 71761864
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxamide
CID 25231641
(4R,5R)-3-benzyl-2,5-diphenyl-4-pyridin-4-yl-4H-imidazole-5-carboxylic acid
CID 101253376
[(1S)-1-phenylethyl] (4R,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 69269481
1-phenylethyl 3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate (CID 157284906) is ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(CO)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(CS(=O)(=O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is OCIRJANHPNBISV-XQUWYEIYSA-N. The full InChI is InChI=1S/C41H40N2O7S/c1-4-50-40(45)41(34-13-9-6-10-14-34)38(43(26-29-11-7-5-8-12-29)39(42-41)33-21-15-30(27-44)16-22-33)32-19-17-31(18-20-32)28-51(46,47)37-24-23-35(48-2)25-36(37)49-3/h5-25,38,44H,4,26-28H2,1-3H3/t38-,41-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 704.85 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzyl-4-[4-[(2,4-dimethoxyphenyl)sulfonylmethyl]phenyl]-2-[4-(hydroxymethyl)phenyl]-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 157284906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).