CID 5278360

Chembl370010

Structural Information

Molecular Formula
C35H48N6O6S2
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)NC(=O)C)O
InChI
InChI=1S/C35H48N6O6S2/c1-23(2)19-40(49(46,47)30-14-12-28(13-15-30)36-25(5)42)21-32(43)31(18-27-10-8-7-9-11-27)38-34(44)33(24(3)4)41-17-16-39(35(41)45)20-29-22-48-26(6)37-29/h7-15,22-24,31-33,43H,16-21H2,1-6H3,(H,36,42)(H,38,44)/t31-,32+,33-/m0/s1
InChIKey
YEVSHOXETFGJQT-DSPMFFIESA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-acetamidophenyl)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

0
Patents

712.3077 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.31498 258.5
[M+Na]+ 735.29692 253.8
[M-H]- 711.30042 265.8
[M+NH4]+ 730.34152 254.8
[M+K]+ 751.27086 252.5
[M+H-H2O]+ 695.30496 250.8
[M+HCOO]- 757.30590 259.4
[M+CH3COO]- 771.32155 283.3
[M+Na-2H]- 733.28237 251.3
[M]+ 712.30715 263.1
[M]- 712.30825 263.1
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.