tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate

C49H46ClFN8O4 — CID 6483258

IUPACtert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C49H46ClFN8O4/c1-49(2,3)63-48(61)43(27-35-24-31-9-7-8-12-41(31)52-35)54-47(60)33-15-20-38(30-16-21-40(51)39(50)25-30)34(23-33)28-62-37-18-13-29(14-19-37)46-53-42-26-32(45-55-57-58-56-45)17-22-44(42)59(46)36-10-5-4-6-11-36/h7-9,12-26,36,43,52H,4-6,10-11,27-28H2,1-3H3,(H,54,60)(H,55,56,57,58)
InChIKeyWIOODBQTKAMLPX-UHFFFAOYSA-N
MW865.41 g/mol
LogP10.59
Rot. Bonds12

About tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate

tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate (PubChem CID 6483258) has the molecular formula C49H46ClFN8O4 and a molecular weight of 865.41 g/mol. Its IUPAC name is tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate
PubChem CID6483258
Molecular FormulaC49H46ClFN8O4
Molecular Weight865.41 g/mol
Exact Mass864.33
IUPAC Nametert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C49H46ClFN8O4/c1-49(2,3)63-48(61)43(27-35-24-31-9-7-8-12-41(31)52-35)54-47(60)33-15-20-38(30-16-21-40(51)39(50)25-30)34(23-33)28-62-37-18-13-29(14-19-37)46-53-42-26-32(45-55-57-58-56-45)17-22-44(42)59(46)36-10-5-4-6-11-36/h7-9,12-26,36,43,52H,4-6,10-11,27-28H2,1-3H3,(H,54,60)(H,55,56,57,58)
InChIKeyWIOODBQTKAMLPX-UHFFFAOYSA-N
XLogP10.59
TPSA152.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.41
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate with MolForge

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Related Compounds

2-[4-[[2-(4-Chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845616
2-[4-[[2-(4-Chlorophenyl)-5-(isopropylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845617
2-[4-[[2-(4-Chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845618
4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluoro-phenoxy]methyl]benzoic acid
CID 16074326
4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483204
2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 6483229
2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 6483230
2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 6483231
N-(3-amino-3-oxo-propyl)-4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide
CID 6483232
[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 6483248
[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholino-methanone
CID 6483249
[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-pyrrolidin-1-yl-methanone
CID 6483250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate?
The IUPAC name of tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate (CID 6483258) is tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate is CC(C)(C)OC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate?
The InChIKey is WIOODBQTKAMLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46ClFN8O4/c1-49(2,3)63-48(61)43(27-35-24-31-9-7-8-12-41(31)52-35)54-47(60)33-15-20-38(30-16-21-40(51)39(50)25-30)34(23-33)28-62-37-18-13-29(14-19-37)46-53-42-26-32(45-55-57-58-56-45)17-22-44(42)59(46)36-10-5-4-6-11-36/h7-9,12-26,36,43,52H,4-6,10-11,27-28H2,1-3H3,(H,54,60)(H,55,56,57,58).
What are the key properties of tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate?
tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate has a molecular weight of 865.41 g/mol, XLogP of 10.59, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoate is sourced from PubChem (CID 6483258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).