V1S

(1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide

Created: 2020-06-15
Last modified:  2020-08-12

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count2
Bond Count78
Aromatic Bond Count11
2D diagram of V1S
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Chemical Component Summary

Name(1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S})-~{N}-[(1~{S})-1-[5-cyano-2-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-7,7-bis(oxidanyl)nonyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
FormulaC28 H38 F N5 O3
Molecular Weight511.631
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N#Cc1c(nc(n1)c2ccc(cc2)F)C(NC(C4C3(CCN(C)CC3)C4)=O)CCCCCC(CC)(O)O
SMILESCACTVS3.385CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4
SMILESOpenEye OEToolkits2.0.7CCC(CCCCCC(c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)C3CC34CCN(CC4)C)(O)O
Canonical SMILESCACTVS3.385 CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(CCCCC[C@@H](c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)[C@H]3CC34CCN(CC4)C)(O)O
InChIInChI1.03 InChI=1S/C28H38FN5O3/c1-3-28(36,37)12-6-4-5-7-22(32-26(35)21-17-27(21)13-15-34(2)16-14-27)24-23(18-30)31-25(33-24)19-8-10-20(29)11-9-19/h8-11,21-22,36-37H,3-7,12-17H2,1-2H3,(H,31,33)(H,32,35)/t21-,22+/m1/s1
InChIKeyInChI1.03 HQQQLMWKYHVCDC-YADHBBJMSA-N

Related Resource References

Resource NameReference
PubChem 153835403