CID 454780

(2s)-n-[(1s,2s)-1-benzyl-2-hydroxy-3-[(2r,5s)-2-methyl-5-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanamide

Structural Information

Molecular Formula
C39H52F3N3O5S
SMILES
C[C@@H]1CC[C@H](N1C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C)O)C(F)(F)F
InChI
InChI=1S/C39H52F3N3O5S/c1-25(2)35(44-36(47)30(24-51(49,50)38(4,5)6)22-29-17-12-16-28-15-10-11-18-31(28)29)37(48)43-32(21-27-13-8-7-9-14-27)33(46)23-45-26(3)19-20-34(45)39(40,41)42/h7-18,25-26,30,32-35,46H,19-24H2,1-6H3,(H,43,48)(H,44,47)/t26-,30-,32+,33+,34+,35+/m1/s1
InChIKey
PKKCBGCVLAQVSO-NEFUTTRQSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3S)-3-hydroxy-4-[(2R,5S)-2-methyl-5-(trifluoromethyl)pyrrolidin-1-yl]-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.358 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.36528 265.2
[M+Na]+ 754.34722 259.9
[M-H]- 730.35072 265.7
[M+NH4]+ 749.39182 261.6
[M+K]+ 770.32116 257.5
[M+H-H2O]+ 714.35526 255.0
[M+HCOO]- 776.35620 261.5
[M+CH3COO]- 790.37185 285.0
[M+Na-2H]- 752.33267 258.8
[M]+ 731.35745 263.4
[M]- 731.35855 263.5
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.