tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate

C34H37N5O3 — CID 67708415

IUPACtert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCc1nc2c(C)cc(-c3cn(CCC(N)=O)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H37N5O3/c1-6-31-37-32-22(2)17-25(28-20-38(21-36-28)16-15-30(35)40)18-29(32)39(31)19-23-11-13-24(14-12-23)26-9-7-8-10-27(26)33(41)42-34(3,4)5/h7-14,17-18,20-21H,6,15-16,19H2,1-5H3,(H2,35,40)
InChIKeyWKLJMTCKOZHENN-UHFFFAOYSA-N
MW563.70 g/mol
LogP6.32
Rot. Bonds9

About tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67708415) has the molecular formula C34H37N5O3 and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67708415
Molecular FormulaC34H37N5O3
Molecular Weight563.70 g/mol
Exact Mass563.29
IUPAC Nametert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCc1nc2c(C)cc(-c3cn(CCC(N)=O)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H37N5O3/c1-6-31-37-32-22(2)17-25(28-20-38(21-36-28)16-15-30(35)40)18-29(32)39(31)19-23-11-13-24(14-12-23)26-9-7-8-10-27(26)33(41)42-34(3,4)5/h7-14,17-18,20-21H,6,15-16,19H2,1-5H3,(H2,35,40)
InChIKeyWKLJMTCKOZHENN-UHFFFAOYSA-N
XLogP6.32
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708438
tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708427
butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67713827
tert-butyl [2-[4-[[4-methyl-2-propyl-6-[1-(3,3,3-trifluoropropyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67757930
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877
tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732890
tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708421
2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 23359451
2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54104120
2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 19964877
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67708415) is tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCc1nc2c(C)cc(-c3cn(CCC(N)=O)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is WKLJMTCKOZHENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3/c1-6-31-37-32-22(2)17-25(28-20-38(21-36-28)16-15-30(35)40)18-29(32)39(31)19-23-11-13-24(14-12-23)26-9-7-8-10-27(26)33(41)42-34(3,4)5/h7-14,17-18,20-21H,6,15-16,19H2,1-5H3,(H2,35,40).
What are the key properties of tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 563.70 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67708415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).