2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid

C43H38N8O4S — CID 6483288

IUPAC2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C43H38N8O4S/c52-42(46-38(43(53)54)23-32-21-27-6-4-5-9-36(27)44-32)29-12-16-35(30-18-19-56-25-30)31(20-29)24-55-34-14-10-26(11-15-34)41-45-37-22-28(40-47-49-50-48-40)13-17-39(37)51(41)33-7-2-1-3-8-33/h4-6,9-22,25,33,38,44H,1-3,7-8,23-24H2,(H,46,52)(H,53,54)(H,47,48,49,50)
InChIKeyYAGNUIOBTALEAW-UHFFFAOYSA-N
MW762.90 g/mol
LogP8.60
Rot. Bonds12

About 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid

2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 6483288) has the molecular formula C43H38N8O4S and a molecular weight of 762.90 g/mol. Its IUPAC name is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID6483288
Molecular FormulaC43H38N8O4S
Molecular Weight762.90 g/mol
Exact Mass762.27
IUPAC Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C43H38N8O4S/c52-42(46-38(43(53)54)23-32-21-27-6-4-5-9-36(27)44-32)29-12-16-35(30-18-19-56-25-30)31(20-29)24-55-34-14-10-26(11-15-34)41-45-37-22-28(40-47-49-50-48-40)13-17-39(37)51(41)33-7-2-1-3-8-33/h4-6,9-22,25,33,38,44H,1-3,7-8,23-24H2,(H,46,52)(H,53,54)(H,47,48,49,50)
InChIKeyYAGNUIOBTALEAW-UHFFFAOYSA-N
XLogP8.60
TPSA163.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 58.60
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-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid with MolForge

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Related Compounds

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
tert-butyl 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)propanoate
CID 6483258
Glycine, N-[3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoroacetyl)-1H-indol-6-yl]benzoyl]-
CID 6483304
Benzamide, N-(3-amino-3-oxopropyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoroacetyl)-1H-indol-6-yl]-
CID 6483306
2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
CID 89496365
2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
CID 89496366
acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate
CID 89496368
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid
CID 6483200
2-[[3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]propanoic acid
CID 6483225
2-[[3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 6483226
2-[[3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 6483227
2-[[3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 6483235

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-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 6483288) is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid is O=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)c1ccc(-c2ccsc2)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-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The InChIKey is YAGNUIOBTALEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N8O4S/c52-42(46-38(43(53)54)23-32-21-27-6-4-5-9-36(27)44-32)29-12-16-35(30-18-19-56-25-30)31(20-29)24-55-34-14-10-26(11-15-34)41-45-37-22-28(40-47-49-50-48-40)13-17-39(37)51(41)33-7-2-1-3-8-33/h4-6,9-22,25,33,38,44H,1-3,7-8,23-24H2,(H,46,52)(H,53,54)(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-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 762.90 g/mol, XLogP of 8.60, 12 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-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 6483288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).