CID 471496

Chembl118590

Structural Information

Molecular Formula
C40H59N7O4S
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=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
InChI
InChI=1S/C40H59N7O4S/c1-27(2)35(43-39(51)45(8)23-31-26-52-38(41-31)28(3)4)37(50)42-32(21-29-15-11-9-12-16-29)34(48)25-47-20-19-46(22-30-17-13-10-14-18-30)24-33(47)36(49)44-40(5,6)7/h9-18,26-28,32-35,48H,19-25H2,1-8H3,(H,42,50)(H,43,51)(H,44,49)/t32-,33-,34+,35-/m0/s1
InChIKey
AFMCIMPHUYMJRM-KMSCUOMXSA-N
Compound name
(2S)-4-benzyl-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

733.43494 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.44222 266.0
[M+Na]+ 756.42416 257.0
[M-H]- 732.42766 271.7
[M+NH4]+ 751.46876 258.7
[M+K]+ 772.39810 256.3
[M+H-H2O]+ 716.43220 255.4
[M+HCOO]- 778.43314 267.5
[M+CH3COO]- 792.44879 295.0
[M+Na-2H]- 754.40961 257.7
[M]+ 733.43439 265.7
[M]- 733.43549 265.7
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

patents stripe