CID 15958694

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[[5-methoxy-2-(1h-pyrazol-1-yl)phenyl]amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C36H49N7O10S
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)OC)N5C=CC=N5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H49N7O10S/c1-9-21-19-36(21,31(46)41-54(49,50)24-12-13-24)40-29(44)27-18-23(20-42(27)30(45)28(34(2,3)4)39-33(48)53-35(5,6)7)52-32(47)38-25-17-22(51-8)11-14-26(25)43-16-10-15-37-43/h9-11,14-17,21,23-24,27-28H,1,12-13,18-20H2,2-8H3,(H,38,47)(H,39,48)(H,40,44)(H,41,46)/t21?,23-,27+,28-,36?/m1/s1
InChIKey
KJFQVAWJAYAOIX-JOTYJRKMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(5-methoxy-2-pyrazol-1-ylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.3262 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.33348 226.8
[M+Na]+ 794.31542 237.0
[M-H]- 770.31892 228.8
[M+NH4]+ 789.36002 230.9
[M+K]+ 810.28936 226.6
[M+H-H2O]+ 754.32346 205.6
[M+HCOO]- 816.32440 232.6
[M+CH3COO]- 830.34005 285.6
[M+Na-2H]- 792.30087 244.1
[M]+ 771.32565 249.8
[M]- 771.32675 249.8
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.