CID 500767

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-[2-(3-chlorophenyl)-7-methoxy(4-quinolyloxy)]pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H45ClN4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC(=CC=C5)Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H45ClN4O8/c1-9-22-19-38(22,34(46)47)42-32(44)29-17-25(20-43(29)33(45)31(36(2,3)4)41-35(48)51-37(5,6)7)50-30-18-27(21-11-10-12-23(39)15-21)40-28-16-24(49-8)13-14-26(28)30/h9-16,18,22,25,29,31H,1,17,19-20H2,2-8H3,(H,41,48)(H,42,44)(H,46,47)/t22-,25+,29-,31+,38?/m0/s1
InChIKey
XBDRCICOOKXVIH-PLDAKMIESA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(3-chlorophenyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.2926 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.29988 255.2
[M+Na]+ 743.28182 256.5
[M-H]- 719.28532 263.8
[M+NH4]+ 738.32642 250.0
[M+K]+ 759.25576 254.1
[M+H-H2O]+ 703.28986 249.9
[M+HCOO]- 765.29080 258.4
[M+CH3COO]- 779.30645 283.0
[M+Na-2H]- 741.26727 251.7
[M]+ 720.29205 264.9
[M]- 720.29315 264.9
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.