6VN

2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

Created: 2016-07-07
Last modified:  2017-02-08

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count2
Bond Count67
Aromatic Bond Count16
2D diagram of 6VN
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Chemical Component Summary

Name2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
FormulaC26 H33 N3 O2
Molecular Weight419.559
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1C[CH](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(ccc24)C(O)=O
SMILESOpenEye OEToolkits2.0.5CC1CC(CC(C1)(C)C)n2c3ccc(cc3nc2Nc4ccc(cc4)C(C)C)C(=O)O
Canonical SMILESCACTVS3.385 C[C@@H]1C[C@@H](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(ccc24)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.5 C[C@@H]1C[C@@H](CC(C1)(C)C)n2c3ccc(cc3nc2Nc4ccc(cc4)C(C)C)C(=O)O
InChIInChI1.03 InChI=1S/C26H33N3O2/c1-16(2)18-6-9-20(10-7-18)27-25-28-22-13-19(24(30)31)8-11-23(22)29(25)21-12-17(3)14-26(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28)(H,30,31)/t17-,21+/m1/s1
InChIKeyInChI1.03 GWMNDWCQEWDFPA-UTKZUKDTSA-N

Related Resource References

Resource NameReference
PubChem 118311107