CID 5277303

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(2s)-2-[[[[1-(cyclopropylmethyl)cyclopropyl]sulfonyl]amino]carbonyl][1,1'-bicyclopropyl]-2-yl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C46H59N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC2C3CC3)C(=O)NS(=O)(=O)C4(CC4)CC5CC5)OC6=CC(=NC7=C6C=CC(=C7)OC)C8=CC=CC=C8)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H59N5O9S/c1-43(2,3)38(48-42(55)60-44(4,5)6)40(53)51-26-31(59-37-23-34(29-11-9-8-10-12-29)47-35-21-30(58-7)17-18-32(35)37)22-36(51)39(52)49-46(25-33(46)28-15-16-28)41(54)50-61(56,57)45(19-20-45)24-27-13-14-27/h8-12,17-18,21,23,27-28,31,33,36,38H,13-16,19-20,22,24-26H2,1-7H3,(H,48,55)(H,49,52)(H,50,54)/t31-,33?,36+,38-,46+/m1/s1
InChIKey
WWHIPHXDRKJDSA-PXRVEMCVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-2-cyclopropyl-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]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

857.4033 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.41058 254.3
[M+Na]+ 880.39252 264.6
[M-H]- 856.39602 257.0
[M+NH4]+ 875.43712 258.2
[M+K]+ 896.36646 254.4
[M+H-H2O]+ 840.40056 239.6
[M+HCOO]- 902.40150 259.4
[M+CH3COO]- 916.41715 278.3
[M+Na-2H]- 878.37797 268.6
[M]+ 857.40275 269.8
[M]- 857.40385 269.8
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.