CID 15958695

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

Structural Information

Molecular Formula
C36H49N7O9S
SMILES
CC1=CC(=C(C=C1)N2C=CC=N2)NC(=O)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C36H49N7O9S/c1-9-22-19-36(22,31(46)41-53(49,50)24-12-13-24)40-29(44)27-18-23(20-42(27)30(45)28(34(3,4)5)39-33(48)52-35(6,7)8)51-32(47)38-25-17-21(2)11-14-26(25)43-16-10-15-37-43/h9-11,14-17,22-24,27-28H,1,12-13,18-20H2,2-8H3,(H,38,47)(H,39,48)(H,40,44)(H,41,46)/t22?,23-,27+,28-,36?/m1/s1
InChIKey
TVZHYXLIKZGFSB-HHMXOWFTSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(5-methyl-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

755.33124 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.33852 225.6
[M+Na]+ 778.32046 236.1
[M-H]- 754.32396 227.7
[M+NH4]+ 773.36506 229.8
[M+K]+ 794.29440 225.7
[M+H-H2O]+ 738.32850 204.3
[M+HCOO]- 800.32944 231.5
[M+CH3COO]- 814.34509 283.9
[M+Na-2H]- 776.30591 243.0
[M]+ 755.33069 249.5
[M]- 755.33179 249.5
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.