CID 500684

(2r)-1-[(1-{(2r)-2-[(tert-butoxy)carbonylamino]-3-methyl-3-[(4-methylphenyl)methylthio]butanoyl}(2s,4r)-4-(4-quinolyloxy)pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H46N4O7S
SMILES
CC1=CC=C(C=C1)CSC(C)(C)[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC=NC5=CC=CC=C54)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H46N4O7S/c1-8-25-20-38(25,34(45)46)41-32(43)29-19-26(48-30-17-18-39-28-12-10-9-11-27(28)30)21-42(29)33(44)31(40-35(47)49-36(3,4)5)37(6,7)50-22-24-15-13-23(2)14-16-24/h8-18,25-26,29,31H,1,19-22H2,2-7H3,(H,40,47)(H,41,43)(H,45,46)/t25-,26+,29-,31+,38?/m0/s1
InChIKey
BNOGNKFHKFPZHW-YJCYMGEESA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2R)-3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.3087 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.31598 251.7
[M+Na]+ 725.29792 250.4
[M-H]- 701.30142 258.5
[M+NH4]+ 720.34252 246.1
[M+K]+ 741.27186 247.7
[M+H-H2O]+ 685.30596 246.0
[M+HCOO]- 747.30690 254.6
[M+CH3COO]- 761.32255 278.6
[M+Na-2H]- 723.28337 249.8
[M]+ 702.30815 259.1
[M]- 702.30925 259.1
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.