FY9

(2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one

Created: 2020-07-08
Last modified:  2020-12-02

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count2
Bond Count68
Aromatic Bond Count12
2D diagram of FY9
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Chemical Component Summary

Name(2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R})-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
FormulaC26 H32 N2 O5 S
Molecular Weight484.608
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
SMILESOpenEye OEToolkits2.0.7CS(=O)(=O)CC(C(C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O
Canonical SMILESCACTVS3.385 C[S](=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 CS(=O)(=O)C[C@@H]([C@H](C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O
InChIInChI1.03 InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1
InChIKeyInChI1.03 RNBZGRMVKCFVJP-LOSJGSFVSA-N