CID 16073571

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

Structural Information

Molecular Formula
C34H45N5O6S2
SMILES
CC1=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)OC)O
InChI
InChI=1S/C34H45N5O6S2/c1-23(2)19-38(47(43,44)29-14-12-28(45-6)13-15-29)21-31(40)30(18-26-10-8-7-9-11-26)36-33(41)32(24(3)4)39-17-16-37(34(39)42)20-27-22-46-25(5)35-27/h7-17,22-24,30-32,40H,18-21H2,1-6H3,(H,36,41)/t30-,31+,32-/m0/s1
InChIKey
AFDLVXZXVUWZJL-QAXCHELISA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazol-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.2811 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.28838 256.5
[M+Na]+ 706.27032 256.0
[M-H]- 682.27382 265.5
[M+NH4]+ 701.31492 254.6
[M+K]+ 722.24426 253.6
[M+H-H2O]+ 666.27836 248.1
[M+HCOO]- 728.27930 261.4
[M+CH3COO]- 742.29495 274.6
[M+Na-2H]- 704.25577 250.2
[M]+ 683.28055 266.1
[M]- 683.28165 266.1
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.