CID 5278363

Chembl196175

Structural Information

Molecular Formula
C34H44N6O5S2
SMILES
CC1=NC(=CS1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C#N)O
InChI
InChI=1S/C34H44N6O5S2/c1-23(2)19-39(47(44,45)29-13-11-27(18-35)12-14-29)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-46-25(5)36-28/h6-14,22-24,30-32,41H,15-17,19-21H2,1-5H3,(H,37,42)/t30-,31+,32-/m0/s1
InChIKey
PFYFUNKDJXVULZ-QAXCHELISA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-cyanophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

680.28143 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.28871 265.6
[M+Na]+ 703.27065 265.4
[M-H]- 679.27415 270.6
[M+NH4]+ 698.31525 263.1
[M+K]+ 719.24459 261.9
[M+H-H2O]+ 663.27869 250.5
[M+HCOO]- 725.27963 263.6
[M+CH3COO]- 739.29528 277.0
[M+Na-2H]- 701.25610 256.0
[M]+ 680.28088 263.9
[M]- 680.28198 263.9
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