CID 5278366

Chembl435935

Structural Information

Molecular Formula
C35H47N5O5S2
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=C)O
InChI
InChI=1S/C35H47N5O5S2/c1-7-27-13-15-30(16-14-27)47(44,45)39(20-24(2)3)22-32(41)31(19-28-11-9-8-10-12-28)37-34(42)33(25(4)5)40-18-17-38(35(40)43)21-29-23-46-26(6)36-29/h7-16,23-25,31-33,41H,1,17-22H2,2-6H3,(H,37,42)/t31-,32+,33-/m0/s1
InChIKey
SJTROPKIQZVOHY-DSPMFFIESA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-ethenylphenyl)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

681.3019 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.30918 256.4
[M+Na]+ 704.29112 253.7
[M-H]- 680.29462 263.8
[M+NH4]+ 699.33572 254.5
[M+K]+ 720.26506 250.3
[M+H-H2O]+ 664.29916 248.5
[M+HCOO]- 726.30010 257.1
[M+CH3COO]- 740.31575 276.0
[M+Na-2H]- 702.27657 247.3
[M]+ 681.30135 260.9
[M]- 681.30245 260.9
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