CID 471492

Chembl118557

Structural Information

Molecular Formula
C33H47N7O5S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(C[C@H]2C(=O)NC(C)(C)C)CC3=CN=CS3)O)NC(=O)OCC4=CN=CS4
InChI
InChI=1S/C33H47N7O5S2/c1-22(2)29(37-32(44)45-19-25-15-35-21-47-25)31(43)36-26(13-23-9-7-6-8-10-23)28(41)18-40-12-11-39(16-24-14-34-20-46-24)17-27(40)30(42)38-33(3,4)5/h6-10,14-15,20-22,26-29,41H,11-13,16-19H2,1-5H3,(H,36,43)(H,37,44)(H,38,42)/t26-,27-,28+,29-/m0/s1
InChIKey
PAPVTUQLGGAYOC-FKWFRFQNSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(1,3-thiazol-5-ylmethyl)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

685.308 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.31528 247.4
[M+Na]+ 708.29722 242.6
[M-H]- 684.30072 252.5
[M+NH4]+ 703.34182 243.3
[M+K]+ 724.27116 240.3
[M+H-H2O]+ 668.30526 239.3
[M+HCOO]- 730.30620 247.5
[M+CH3COO]- 744.32185 272.3
[M+Na-2H]- 706.28267 242.6
[M]+ 685.30745 249.8
[M]- 685.30855 249.8
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.