CID 471497

Chembl325018

Structural Information

Molecular Formula
C39H55FN6O5S
SMILES
CC(C)C1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C39H55FN6O5S/c1-25(2)34(43-38(50)51-23-30-24-52-37(41-30)26(3)4)36(49)42-31(19-27-11-9-8-10-12-27)33(47)22-46-18-17-45(20-28-13-15-29(40)16-14-28)21-32(46)35(48)44-39(5,6)7/h8-16,24-26,31-34,47H,17-23H2,1-7H3,(H,42,49)(H,43,50)(H,44,48)/t31-,32-,33+,34-/m0/s1
InChIKey
YOTNVZOPRVOLQU-HVRNLMOBSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.39386 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.40114 266.7
[M+Na]+ 761.38308 259.3
[M-H]- 737.38658 270.2
[M+NH4]+ 756.42768 258.9
[M+K]+ 777.35702 257.4
[M+H-H2O]+ 721.39112 255.5
[M+HCOO]- 783.39206 266.1
[M+CH3COO]- 797.40771 290.4
[M+Na-2H]- 759.36853 257.0
[M]+ 738.39331 266.2
[M]- 738.39441 266.2
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.