CID 500701

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

Structural Information

Molecular Formula
C36H49N5O7
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=CC=CC=C43)CN5CCCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H49N5O7/c1-8-22-19-36(22,32(44)45)39-30(42)27-18-24(21-41(27)31(43)29(34(2,3)4)38-33(46)48-35(5,6)7)47-28-17-23(20-40-15-11-12-16-40)37-26-14-10-9-13-25(26)28/h8-10,13-14,17,22,24,27,29H,1,11-12,15-16,18-21H2,2-7H3,(H,38,46)(H,39,42)(H,44,45)/t22-,24+,27-,29+,36?/m0/s1
InChIKey
HVWQLVCWKBDVQL-NMCINUODSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-(pyrrolidin-1-ylmethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.3632 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.37048 247.1
[M+Na]+ 686.35242 245.7
[M-H]- 662.35592 254.1
[M+NH4]+ 681.39702 243.4
[M+K]+ 702.32636 243.1
[M+H-H2O]+ 646.36046 242.6
[M+HCOO]- 708.36140 251.9
[M+CH3COO]- 722.37705 272.8
[M+Na-2H]- 684.33787 241.8
[M]+ 663.36265 250.4
[M]- 663.36375 250.4
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.