CID 454779

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

Structural Information

Molecular Formula
C38H50F3N3O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN2CCC[C@H]2C(F)(F)F)O)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C38H50F3N3O5S/c1-25(2)34(36(47)42-31(21-26-13-7-6-8-14-26)32(45)23-44-20-12-19-33(44)38(39,40)41)43-35(46)29(24-50(48,49)37(3,4)5)22-28-17-11-16-27-15-9-10-18-30(27)28/h6-11,13-18,25,29,31-34,45H,12,19-24H2,1-5H3,(H,42,47)(H,43,46)/t29-,31+,32+,33+,34+/m1/s1
InChIKey
DUJVIFLLDLCXBS-YINGVSPWSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.34235 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.34963 261.0
[M+Na]+ 740.33157 255.4
[M-H]- 716.33507 261.4
[M+NH4]+ 735.37617 257.7
[M+K]+ 756.30551 253.0
[M+H-H2O]+ 700.33961 250.7
[M+HCOO]- 762.34055 257.7
[M+CH3COO]- 776.35620 280.9
[M+Na-2H]- 738.31702 255.6
[M]+ 717.34180 258.6
[M]- 717.34290 258.6
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.