CID 5275324

{1-[2-{1-[5-(4-chloro-phenylsulfanyl)-thiophene-2-sulfonylaminocarbonyl]-2-vinyl-cyclopropylcarbamoyl}-4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C48H52ClN5O9S3
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=C(S3)SC4=CC=C(C=C4)Cl)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C48H52ClN5O9S3/c1-9-29-26-48(29,44(57)53-66(59,60)40-22-21-39(65-40)64-33-18-15-30(49)16-19-33)52-42(55)37-24-32(27-54(37)43(56)41(46(2,3)4)51-45(58)63-47(5,6)7)62-38-25-35(28-13-11-10-12-14-28)50-36-23-31(61-8)17-20-34(36)38/h9-23,25,29,32,37,41H,1,24,26-27H2,2-8H3,(H,51,58)(H,52,55)(H,53,57)/t29?,32-,37+,41-,48-/m1/s1
InChIKey
INUJKZAPMKLMBF-GYEKWSNCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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

973.2616 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.26888 243.5
[M+Na]+ 996.25082 261.4
[M-H]- 972.25432 251.2
[M+NH4]+ 991.29542 252.3
[M+K]+ 1012.2248 246.4
[M+H-H2O]+ 956.25886 225.0
[M+HCOO]- 1018.2598 253.6
[M+CH3COO]- 1032.2755 311.4
[M+Na-2H]- 994.23627 265.0
[M]+ 973.26105 288.8
[M]- 973.26215 288.8
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