tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate

C40H41N7O5 — CID 6483245

IUPACtert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C40H41N7O5/c1-40(2,3)52-36(49)23-41-39(50)28-14-18-33(26-8-7-11-31(48)21-26)29(20-28)24-51-32-16-12-25(13-17-32)38-42-34-22-27(37-43-45-46-44-37)15-19-35(34)47(38)30-9-5-4-6-10-30/h7-8,11-22,30,48H,4-6,9-10,23-24H2,1-3H3,(H,41,50)(H,43,44,45,46)
InChIKeyMXUYFGRQNTUWGI-UHFFFAOYSA-N
MW699.81 g/mol
LogP7.41
Rot. Bonds10

About tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate

tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate (PubChem CID 6483245) has the molecular formula C40H41N7O5 and a molecular weight of 699.81 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate
PubChem CID6483245
Molecular FormulaC40H41N7O5
Molecular Weight699.81 g/mol
Exact Mass699.32
IUPAC Nametert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C40H41N7O5/c1-40(2,3)52-36(49)23-41-39(50)28-14-18-33(26-8-7-11-31(48)21-26)29(20-28)24-51-32-16-12-25(13-17-32)38-42-34-22-27(37-43-45-46-44-37)15-19-35(34)47(38)30-9-5-4-6-10-30/h7-8,11-22,30,48H,4-6,9-10,23-24H2,1-3H3,(H,41,50)(H,43,44,45,46)
InChIKeyMXUYFGRQNTUWGI-UHFFFAOYSA-N
XLogP7.41
TPSA157.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate (CID 6483245) is tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1ccc(-c2cccc(O)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate?
The InChIKey is MXUYFGRQNTUWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N7O5/c1-40(2,3)52-36(49)23-41-39(50)28-14-18-33(26-8-7-11-31(48)21-26)29(20-28)24-51-32-16-12-25(13-17-32)38-42-34-22-27(37-43-45-46-44-37)15-19-35(34)47(38)30-9-5-4-6-10-30/h7-8,11-22,30,48H,4-6,9-10,23-24H2,1-3H3,(H,41,50)(H,43,44,45,46).
What are the key properties of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate?
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate has a molecular weight of 699.81 g/mol, XLogP of 7.41, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetate is sourced from PubChem (CID 6483245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).