YBE

tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate

Created: 2023-01-23
Last modified:  2024-01-24

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count1
Bond Count78
Aromatic Bond Count15
2D diagram of YBE
Toggle HydrogenToggle Labels

Chemical Component Summary

Nametert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate
Systematic Name (OpenEye OEToolkits)~{tert}-butyl ~{N}-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2~{S})-6-oxidanylidenepiperidin-2-yl]benzimidazol-1-yl]cyclohexyl]carbamate
FormulaC28 H37 N5 O4
Molecular Weight507.624
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2cc1
SMILESCACTVS3.385Cc1onc(C)c1c2ccc3n([CH]4CC[CH](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC(=O)N5
SMILESOpenEye OEToolkits2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)C5CCCC(=O)N5
Canonical SMILESCACTVS3.385 Cc1onc(C)c1c2ccc3n([C@H]4CC[C@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)[C@@H]5CCCC(=O)N5
InChIInChI1.06 InChI=1S/C28H37N5O4/c1-16-25(17(2)37-32-16)18-9-14-23-22(15-18)31-26(21-7-6-8-24(34)30-21)33(23)20-12-10-19(11-13-20)29-27(35)36-28(3,4)5/h9,14-15,19-21H,6-8,10-13H2,1-5H3,(H,29,35)(H,30,34)/t19-,20+,21-/m0/s1
InChIKeyInChI1.06 RZFKUAQHDVKWMN-HBMCJLEFSA-N