6VU

1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide

Created:2016-07-06
Last modified:  2017-07-05

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count2
Bond Count80
Aromatic Bond Count10
2D diagram of 6VU
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Chemical Component Summary

Name1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide
Systematic Name (OpenEye OEToolkits)1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide
FormulaC27 H41 N5 O4
Molecular Weight499.646
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
SMILESOpenEye OEToolkits2.0.5CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC
Canonical SMILESCACTVS3.385 COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
Canonical SMILESOpenEye OEToolkits2.0.5 CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC
InChIInChI1.03 InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
InChIKeyInChI1.03 RHIBAIKQWJNESW-YADHBBJMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3990145
PubChem 44554894
ChEMBL CHEMBL3990145