CID 16073564

(2s)-n-[(1s,2r)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-[3-[(2-ethylthiazol-4-yl)methyl]-2-oxo-imidazol-1-yl]-3-methyl-butanamide

Structural Information

Molecular Formula
C34H46N6O5S2
SMILES
CCC1=NC(=CS1)CN2C=CN(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)N)O
InChI
InChI=1S/C34H46N6O5S2/c1-6-31-36-27(22-46-31)20-38-16-17-40(34(38)43)32(24(4)5)33(42)37-29(18-25-10-8-7-9-11-25)30(41)21-39(19-23(2)3)47(44,45)28-14-12-26(35)13-15-28/h7-17,22-24,29-30,32,41H,6,18-21,35H2,1-5H3,(H,37,42)/t29-,30+,32-/m0/s1
InChIKey
QJGXMBIHMUCSNR-WTGSTYHVSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazol-1-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.2971 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.30438 255.8
[M+Na]+ 705.28632 254.8
[M-H]- 681.28982 264.3
[M+NH4]+ 700.33092 253.6
[M+K]+ 721.26026 251.5
[M+H-H2O]+ 665.29436 247.2
[M+HCOO]- 727.29530 260.9
[M+CH3COO]- 741.31095 277.4
[M+Na-2H]- 703.27177 249.8
[M]+ 682.29655 262.7
[M]- 682.29765 262.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.