CID 471498

Chembl122011

Structural Information

Molecular Formula
C37H51FN6O5S
SMILES
CC1=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/C37H51FN6O5S/c1-24(2)33(41-36(48)49-22-29-23-50-25(3)39-29)35(47)40-30(18-26-10-8-7-9-11-26)32(45)21-44-17-16-43(19-27-12-14-28(38)15-13-27)20-31(44)34(46)42-37(4,5)6/h7-15,23-24,30-33,45H,16-22H2,1-6H3,(H,40,47)(H,41,48)(H,42,46)/t30-,31-,32+,33-/m0/s1
InChIKey
AEFWIFOEKCTWHN-SSNHPIBPSA-N
Compound name
(2-methyl-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

710.36255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.36983 260.9
[M+Na]+ 733.35177 254.7
[M-H]- 709.35527 264.8
[M+NH4]+ 728.39637 254.3
[M+K]+ 749.32571 252.3
[M+H-H2O]+ 693.35981 249.5
[M+HCOO]- 755.36075 261.8
[M+CH3COO]- 769.37640 284.4
[M+Na-2H]- 731.33722 252.6
[M]+ 710.36200 260.3
[M]- 710.36310 260.3
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.