CID 5275320

(1-{4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-2-[1-(thiophene-2-sulfonylaminocarbonyl)-2-vinyl-cyclopropylcarbamoyl]-pyrrolidine-1-carbonyl}-2,2-dimethyl-propyl)-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C42H49N5O9S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(CC2C=C)C(=O)NS(=O)(=O)C3=CC=CS3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H49N5O9S2/c1-9-26-23-42(26,38(50)46-58(52,53)34-16-13-19-57-34)45-36(48)32-21-28(24-47(32)37(49)35(40(2,3)4)44-39(51)56-41(5,6)7)55-33-22-30(25-14-11-10-12-15-25)43-31-20-27(54-8)17-18-29(31)33/h9-20,22,26,28,32,35H,1,21,23-24H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t26?,28-,32+,35-,42-/m1/s1
InChIKey
IHSLKSSTEJLYIK-OPOSKYAQSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)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

3
Patents

831.2972 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.30448 241.1
[M+Na]+ 854.28642 255.8
[M-H]- 830.28992 246.6
[M+NH4]+ 849.33102 248.0
[M+K]+ 870.26036 242.7
[M+H-H2O]+ 814.29446 220.6
[M+HCOO]- 876.29540 249.4
[M+CH3COO]- 890.31105 296.0
[M+Na-2H]- 852.27187 259.4
[M]+ 831.29665 278.8
[M]- 831.29775 278.8
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

patents stripe