CID 472439

N-(5-{[((3s,2r)-3-{[3-(tert-butyl)-1-benzylpyrazol-5-yl]carbonylamino}-2-hydroxy-4-phenylbutyl)(2-methylpropyl)amino]sulfonyl}-2-fluorophenyl)acetamide

Structural Information

Molecular Formula
C37H46FN5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=NN2CC3=CC=CC=C3)C(C)(C)C)O)S(=O)(=O)C4=CC(=C(C=C4)F)NC(=O)C
InChI
InChI=1S/C37H46FN5O5S/c1-25(2)22-42(49(47,48)29-17-18-30(38)31(20-29)39-26(3)44)24-34(45)32(19-27-13-9-7-10-14-27)40-36(46)33-21-35(37(4,5)6)41-43(33)23-28-15-11-8-12-16-28/h7-18,20-21,25,32,34,45H,19,22-24H2,1-6H3,(H,39,44)(H,40,46)/t32-,34+/m0/s1
InChIKey
CGTTUHIQARJNFV-UZNNEEJFSA-N
Compound name
N-[(2S,3R)-4-[(3-acetamido-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-benzyl-5-tert-butylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.3204 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.32768 260.8
[M+Na]+ 714.30962 258.4
[M-H]- 690.31312 268.4
[M+NH4]+ 709.35422 256.9
[M+K]+ 730.28356 255.6
[M+H-H2O]+ 674.31766 249.1
[M+HCOO]- 736.31860 267.7
[M+CH3COO]- 750.33425 282.7
[M+Na-2H]- 712.29507 256.6
[M]+ 691.31985 264.4
[M]- 691.32095 264.4
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.