(2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate

C45H43N3O7S — CID 19430458

IUPAC(2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C45H43N3O7S/c1-3-15-41-46-39(4-2)42(44(50)55-31-36-20-11-12-22-38(36)43(49)35-18-9-6-10-19-35)48(41)30-33-24-26-34(27-25-33)37-21-13-14-23-40(37)56(52,53)47-45(51)54-29-28-32-16-7-5-8-17-32/h5-14,16-27H,3-4,15,28-31H2,1-2H3,(H,47,51)
InChIKeyZKRRGXRLWZULSD-UHFFFAOYSA-N
MW769.92 g/mol
LogP8.36
Rot. Bonds16

About (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate

(2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate (PubChem CID 19430458) has the molecular formula C45H43N3O7S and a molecular weight of 769.92 g/mol. Its IUPAC name is (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate.

Molecular Properties

Compound Name(2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
PubChem CID19430458
Molecular FormulaC45H43N3O7S
Molecular Weight769.92 g/mol
Exact Mass769.28
IUPAC Name(2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C45H43N3O7S/c1-3-15-41-46-39(4-2)42(44(50)55-31-36-20-11-12-22-38(36)43(49)35-18-9-6-10-19-35)48(41)30-33-24-26-34(27-25-33)37-21-13-14-23-40(37)56(52,53)47-45(51)54-29-28-32-16-7-5-8-17-32/h5-14,16-27H,3-4,15,28-31H2,1-2H3,(H,47,51)
InChIKeyZKRRGXRLWZULSD-UHFFFAOYSA-N
XLogP8.36
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.92
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide
CID 15819053
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
CID 69182547
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate
CID 15236343
2,2-dimethylpropanoyloxymethyl 5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19026348
(3-benzoylphenyl)methyl 5-ethyl-3-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
CID 19430478
2-O-[[5-ethoxycarbonyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazol-4-yl]methyl] 1-O-ethyl oxalate
CID 10555207
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955
2,2-dimethylpropanoyloxymethyl 3-[[4-[2-[1-(2,2-dimethylpropanoyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylate
CID 19026346
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
N-[2-[4-[[5-(aminomethyl)-4-ethyl-2-propoxyimidazol-1-yl]methyl]phenyl]phenyl]sulfonylacetamide
CID 68720224

Frequently Asked Questions

What is the IUPAC name of (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?
The IUPAC name of (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate (CID 19430458) is (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate.
What is the SMILES notation for (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?
The canonical SMILES for (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate is CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCc2ccccc2)cc1.
What is the InChIKey of (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?
The InChIKey is ZKRRGXRLWZULSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N3O7S/c1-3-15-41-46-39(4-2)42(44(50)55-31-36-20-11-12-22-38(36)43(49)35-18-9-6-10-19-35)48(41)30-33-24-26-34(27-25-33)37-21-13-14-23-40(37)56(52,53)47-45(51)54-29-28-32-16-7-5-8-17-32/h5-14,16-27H,3-4,15,28-31H2,1-2H3,(H,47,51).
What are the key properties of (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?
(2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate has a molecular weight of 769.92 g/mol, XLogP of 8.36, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 19430458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).