2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid

C40H33F3N8O5 — CID 6483304

IUPAC2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C40H33F3N8O5/c41-40(42,43)36(54)31-17-25(19-32-30(31)14-15-44-32)29-12-8-24(39(55)45-20-35(52)53)16-26(29)21-56-28-10-6-22(7-11-28)38-46-33-18-23(37-47-49-50-48-37)9-13-34(33)51(38)27-4-2-1-3-5-27/h6-19,27,44H,1-5,20-21H2,(H,45,55)(H,52,53)(H,47,48,49,50)
InChIKeyRNQLBWCEZZLLER-UHFFFAOYSA-N
MW762.75 g/mol
LogP7.68
Rot. Bonds11

About 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid

2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid (PubChem CID 6483304) has the molecular formula C40H33F3N8O5 and a molecular weight of 762.75 g/mol. Its IUPAC name is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid
PubChem CID6483304
Molecular FormulaC40H33F3N8O5
Molecular Weight762.75 g/mol
Exact Mass762.25
IUPAC Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C40H33F3N8O5/c41-40(42,43)36(54)31-17-25(19-32-30(31)14-15-44-32)29-12-8-24(39(55)45-20-35(52)53)16-26(29)21-56-28-10-6-22(7-11-28)38-46-33-18-23(37-47-49-50-48-37)9-13-34(33)51(38)27-4-2-1-3-5-27/h6-19,27,44H,1-5,20-21H2,(H,45,55)(H,52,53)(H,47,48,49,50)
InChIKeyRNQLBWCEZZLLER-UHFFFAOYSA-N
XLogP7.68
TPSA180.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.75
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750
(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(3-furyl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 46881989
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[5-(5H-tetrazol-5-yl)-1H-indol-3-yl]propanoic acid
CID 44384524
(S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-3-(5-methoxy-1H-indol-3-yl)-propionic acid
CID 44386091
(S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-3-(5-methyl-1H-indol-3-yl)-propionic acid
CID 44384615
(S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-3-(5-fluoro-1H-indol-3-yl)-propionic acid
CID 44384668
(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxo-ethoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carbonyl]amino]-3-[5-(carboxymethyloxy)-1H-indol-3-yl]propanoic acid
CID 10213156
(2S)-3-[5-(carboxymethyloxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-fluorophenyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491176
(2S)-3-[5-(carboxymethyloxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 491177

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid (CID 6483304) is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid?
The InChIKey is RNQLBWCEZZLLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F3N8O5/c41-40(42,43)36(54)31-17-25(19-32-30(31)14-15-44-32)29-12-8-24(39(55)45-20-35(52)53)16-26(29)21-56-28-10-6-22(7-11-28)38-46-33-18-23(37-47-49-50-48-37)9-13-34(33)51(38)27-4-2-1-3-5-27/h6-19,27,44H,1-5,20-21H2,(H,45,55)(H,52,53)(H,47,48,49,50).
What are the key properties of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid?
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid has a molecular weight of 762.75 g/mol, XLogP of 7.68, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 6483304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).