CID 5280107

(2s,4r)-1-[(2s)-2-[(2-chloroacetyl)amino]-3,3-dimethyl-butanoyl]-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C38H44ClN5O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)CCl
InChI
InChI=1S/C38H44ClN5O8S/c1-6-23-19-38(23,36(48)43-53(49,50)26-13-14-26)42-34(46)30-17-25(21-44(30)35(47)33(37(2,3)4)41-32(45)20-39)52-31-18-28(22-10-8-7-9-11-22)40-29-16-24(51-5)12-15-27(29)31/h6-12,15-16,18,23,25-26,30,33H,1,13-14,17,19-21H2,2-5H3,(H,41,45)(H,42,46)(H,43,48)/t23-,25-,30+,33-,38-/m1/s1
InChIKey
FFLCOUPOPDRGCX-LMERVHCQSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

765.2599 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.26718 242.0
[M+Na]+ 788.24912 240.0
[M-H]- 764.25262 250.7
[M+NH4]+ 783.29372 231.4
[M+K]+ 804.22306 237.8
[M+H-H2O]+ 748.25716 240.2
[M+HCOO]- 810.25810 243.1
[M+CH3COO]- 824.27375 284.5
[M+Na-2H]- 786.23457 240.8
[M]+ 765.25935 252.5
[M]- 765.26045 252.5
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