CID 500667

(2r)-1-({1-[(2s)-2-({4-[n-(tert-butyl)carbamoyl]phenyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-(2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C43H49N5O6
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)C5=CC=CC=C5)NC6=CC=C(C=C6)C(=O)NC(C)(C)C
InChI
InChI=1S/C43H49N5O6/c1-8-28-24-43(28,40(52)53)47-38(50)34-22-30(54-35-23-33(26-14-10-9-11-15-26)45-32-17-13-12-16-31(32)35)25-48(34)39(51)36(41(2,3)4)44-29-20-18-27(19-21-29)37(49)46-42(5,6)7/h8-21,23,28,30,34,36,44H,1,22,24-25H2,2-7H3,(H,46,49)(H,47,50)(H,52,53)/t28-,30+,34-,36+,43?/m0/s1
InChIKey
OWJGMTHQVJZHSF-BGIZLZHSSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-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

731.3683 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.37558 256.4
[M+Na]+ 754.35752 254.7
[M-H]- 730.36102 266.7
[M+NH4]+ 749.40212 248.6
[M+K]+ 770.33146 252.1
[M+H-H2O]+ 714.36556 248.8
[M+HCOO]- 776.36650 264.2
[M+CH3COO]- 790.38215 289.7
[M+Na-2H]- 752.34297 254.3
[M]+ 731.36775 258.8
[M]- 731.36885 258.8
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

No patent data available for this compound.