CID 471505

Chembl118132

Structural Information

Molecular Formula
C40H56N8O5S
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=NC5=CC=CC=C5N4)O
InChI
InChI=1S/C40H56N8O5S/c1-25(2)35(45-39(52)53-23-28-24-54-38(41-28)26(3)4)37(51)44-31(19-27-13-9-8-10-14-27)33(49)21-48-18-17-47(20-32(48)36(50)46-40(5,6)7)22-34-42-29-15-11-12-16-30(29)43-34/h8-16,24-26,31-33,35,49H,17-23H2,1-7H3,(H,42,43)(H,44,51)(H,45,52)(H,46,50)/t31-,32-,33+,35-/m0/s1
InChIKey
KBOFEBRUHVSHIE-OXAGCLFZSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1H-benzimidazol-2-ylmethyl)-2-(tert-butylcarbamoyl)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

760.4094 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.41668 262.5
[M+Na]+ 783.39862 255.7
[M-H]- 759.40212 266.7
[M+NH4]+ 778.44322 253.9
[M+K]+ 799.37256 254.3
[M+H-H2O]+ 743.40666 254.0
[M+HCOO]- 805.40760 261.2
[M+CH3COO]- 819.42325 290.2
[M+Na-2H]- 781.38407 267.6
[M]+ 760.40885 295.2
[M]- 760.40995 295.2
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.