CID 5277275

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-n-[1-[[[[1-(phenylmethyl)cyclopropyl]sulfonyl]amino]carbonyl]cyclopropyl]-, (4r)-

Structural Information

Molecular Formula
C46H55N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)NS(=O)(=O)C3(CC3)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H55N5O9S/c1-43(2,3)38(48-42(55)60-44(4,5)6)40(53)51-28-32(59-37-26-34(30-16-12-9-13-17-30)47-35-24-31(58-7)18-19-33(35)37)25-36(51)39(52)49-46(22-23-46)41(54)50-61(56,57)45(20-21-45)27-29-14-10-8-11-15-29/h8-19,24,26,32,36,38H,20-23,25,27-28H2,1-7H3,(H,48,55)(H,49,52)(H,50,54)/t32-,36+,38-/m1/s1
InChIKey
UDISQVWQSSJTCW-PNMYWKKUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

853.3721 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.37938 242.0
[M+Na]+ 876.36132 255.4
[M-H]- 852.36482 245.9
[M+NH4]+ 871.40592 247.5
[M+K]+ 892.33526 239.7
[M+H-H2O]+ 836.36936 220.0
[M+HCOO]- 898.37030 249.0
[M+CH3COO]- 912.38595 295.6
[M+Na-2H]- 874.34677 262.4
[M]+ 853.37155 271.5
[M]- 853.37265 271.5
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

patents stripe