CID 5277189

Tert-butyl ((1s)-1-(cyclohexylmethyl)-2-{(2s,4r)-2-({[(1r,2r)-2-ethyl-1-({[(trifluoromethyl)sulfonyl]amino}carbonyl)cyclopropyl]amino}carbonyl)-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]pyrrolidin-1-yl}-2-oxoethyl)carbamate

Structural Information

Molecular Formula
C42H52F3N5O9S
SMILES
CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C(F)(F)F)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC3CCCCC3)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C42H52F3N5O9S/c1-6-27-23-41(27,38(53)49-60(55,56)42(43,44)45)48-36(51)34-21-29(24-50(34)37(52)33(19-25-13-9-7-10-14-25)47-39(54)59-40(2,3)4)58-35-22-31(26-15-11-8-12-16-26)46-32-20-28(57-5)17-18-30(32)35/h8,11-12,15-18,20,22,25,27,29,33-34H,6-7,9-10,13-14,19,21,23-24H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t27-,29-,33+,34+,41-/m1/s1
InChIKey
CCCAAIGOSQOLEW-IXKCDPLLSA-N
Compound name
tert-butyl N-[(2S)-3-cyclohexyl-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.3438 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.35108 257.9
[M+Na]+ 882.33302 268.5
[M-H]- 858.33652 259.9
[M+NH4]+ 877.37762 262.2
[M+K]+ 898.30696 254.1
[M+H-H2O]+ 842.34106 235.2
[M+HCOO]- 904.34200 263.4
[M+CH3COO]- 918.35765 303.8
[M+Na-2H]- 880.31847 278.6
[M]+ 859.34325 286.8
[M]- 859.34435 286.8
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.