CID 15958673

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] n-(2-benzoylphenyl)carbamate

Structural Information

Molecular Formula
C39H49N5O10S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H49N5O10S/c1-8-24-21-39(24,34(48)43-55(51,52)26-18-19-26)42-32(46)29-20-25(22-44(29)33(47)31(37(2,3)4)41-36(50)54-38(5,6)7)53-35(49)40-28-17-13-12-16-27(28)30(45)23-14-10-9-11-15-23/h8-17,24-26,29,31H,1,18-22H2,2-7H3,(H,40,49)(H,41,50)(H,42,46)(H,43,48)/t24?,25-,29+,31-,39?/m1/s1
InChIKey
WXDKACAEVYMDPW-SGOOGXQLSA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-benzoylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.32 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.32728 229.7
[M+Na]+ 802.30922 240.3
[M-H]- 778.31272 234.6
[M+NH4]+ 797.35382 234.9
[M+K]+ 818.28316 228.4
[M+H-H2O]+ 762.31726 208.5
[M+HCOO]- 824.31820 236.6
[M+CH3COO]- 838.33385 288.0
[M+Na-2H]- 800.29467 255.0
[M]+ 779.31945 257.9
[M]- 779.32055 257.9
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.