CID 471499

Chembl119283

Structural Information

Molecular Formula
C39H56N6O6S
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(=CC=C4)O)O
InChI
InChI=1S/C39H56N6O6S/c1-25(2)34(42-38(50)51-23-29-24-52-37(40-29)26(3)4)36(49)41-31(19-27-12-9-8-10-13-27)33(47)22-45-17-16-44(20-28-14-11-15-30(46)18-28)21-32(45)35(48)43-39(5,6)7/h8-15,18,24-26,31-34,46-47H,16-17,19-23H2,1-7H3,(H,41,49)(H,42,50)(H,43,48)/t31-,32-,33+,34-/m0/s1
InChIKey
HOMGOMYGWLIFIH-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-[(3-hydroxyphenyl)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

736.3982 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.40548 264.4
[M+Na]+ 759.38742 256.0
[M-H]- 735.39092 268.0
[M+NH4]+ 754.43202 256.0
[M+K]+ 775.36136 255.2
[M+H-H2O]+ 719.39546 254.5
[M+HCOO]- 781.39640 263.6
[M+CH3COO]- 795.41205 288.5
[M+Na-2H]- 757.37287 255.7
[M]+ 736.39765 264.4
[M]- 736.39875 264.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.