CID 15958697

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

Structural Information

Molecular Formula
C36H46N8O9S
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=C(C=CC(=C4)C#N)N5C=CC=N5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H46N8O9S/c1-8-22-18-36(22,31(47)42-54(50,51)24-11-12-24)41-29(45)27-17-23(20-43(27)30(46)28(34(2,3)4)40-33(49)53-35(5,6)7)52-32(48)39-25-16-21(19-37)10-13-26(25)44-15-9-14-38-44/h8-10,13-16,22-24,27-28H,1,11-12,17-18,20H2,2-7H3,(H,39,48)(H,40,49)(H,41,45)(H,42,47)/t22?,23-,27+,28-,36?/m1/s1
InChIKey
SAZPMHFVLLRBKP-HHMXOWFTSA-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-(5-cyano-2-pyrazol-1-ylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.31085 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.31813 245.1
[M+Na]+ 789.30007 253.3
[M-H]- 765.30357 242.1
[M+NH4]+ 784.34467 247.3
[M+K]+ 805.27401 243.8
[M+H-H2O]+ 749.30811 224.4
[M+HCOO]- 811.30905 248.6
[M+CH3COO]- 825.32470 284.9
[M+Na-2H]- 787.28552 259.7
[M]+ 766.31030 265.7
[M]- 766.31140 265.7
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.