CID 5277179

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[[[4-(1,1-dimethylethyl)phenyl]sulfonyl]amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C48H59N5O9S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C48H59N5O9S/c1-12-30-27-48(30,43(56)52-63(58,59)34-21-18-31(19-22-34)45(2,3)4)51-41(54)38-25-33(28-53(38)42(55)40(46(5,6)7)50-44(57)62-47(8,9)10)61-39-26-36(29-16-14-13-15-17-29)49-37-24-32(60-11)20-23-35(37)39/h12-24,26,30,33,38,40H,1,25,27-28H2,2-11H3,(H,50,57)(H,51,54)(H,52,56)/t30-,33-,38+,40-,48-/m1/s1
InChIKey
PDFJGXMKFKLKIS-FWOPEQGUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

881.4033 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.41058 253.9
[M+Na]+ 904.39252 267.2
[M-H]- 880.39602 258.4
[M+NH4]+ 899.43712 259.7
[M+K]+ 920.36646 249.7
[M+H-H2O]+ 864.40056 231.6
[M+HCOO]- 926.40150 261.0
[M+CH3COO]- 940.41715 310.7
[M+Na-2H]- 902.37797 276.1
[M]+ 881.40275 288.5
[M]- 881.40385 288.5
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

No patent data available for this compound.