CID 503721

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[(4-hydroxy-2,6-dimethyl-phenyl)methylamino]-5-oxo-pentyl]-n-tert-butyl-4-[[5-(2-methylsulfanylpyrimidin-4-yl)-2-thienyl]sulfonyl]piperazine-2-carboxamide

Structural Information

Molecular Formula
C39H50N6O6S3
SMILES
CC1=CC(=CC(=C1CNC(=O)[C@H](CC2=CC=CC=C2)C[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)S(=O)(=O)C4=CC=C(S4)C5=NC(=NC=C5)SC)O)C)O
InChI
InChI=1S/C39H50N6O6S3/c1-25-18-29(46)19-26(2)31(25)22-41-36(48)28(20-27-10-8-7-9-11-27)21-30(47)23-44-16-17-45(24-33(44)37(49)43-39(3,4)5)54(50,51)35-13-12-34(53-35)32-14-15-40-38(42-32)52-6/h7-15,18-19,28,30,33,46-47H,16-17,20-24H2,1-6H3,(H,41,48)(H,43,49)/t28-,30+,33+/m1/s1
InChIKey
VKURVJOVZNFUMU-CDTKPYNKSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[(4-hydroxy-2,6-dimethylphenyl)methylamino]-5-oxopentyl]-N-tert-butyl-4-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.2954 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.30268 264.0
[M+Na]+ 817.28462 260.9
[M-H]- 793.28812 268.1
[M+NH4]+ 812.32922 253.7
[M+K]+ 833.25856 254.0
[M+H-H2O]+ 777.29266 256.1
[M+HCOO]- 839.29360 255.6
[M+CH3COO]- 853.30925 287.7
[M+Na-2H]- 815.27007 263.5
[M]+ 794.29485 265.0
[M]- 794.29595 265.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.