CID 5277301

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

Structural Information

Molecular Formula
C45H59N5O9S
SMILES
CCCC1(CC1)S(=O)(=O)NC(=O)[C@@]2(CC2C3CC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C45H59N5O9S/c1-9-19-44(20-21-44)60(55,56)49-40(53)45(25-32(45)27-15-16-27)48-38(51)35-23-30(26-50(35)39(52)37(42(2,3)4)47-41(54)59-43(5,6)7)58-36-24-33(28-13-11-10-12-14-28)46-34-22-29(57-8)17-18-31(34)36/h10-14,17-18,22,24,27,30,32,35,37H,9,15-16,19-21,23,25-26H2,1-8H3,(H,47,54)(H,48,51)(H,49,53)/t30-,32?,35+,37-,45+/m1/s1
InChIKey
VOHIBVDLVBRPFD-FYDZYDQXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-2-cyclopropyl-1-[(1-propylcyclopropyl)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

845.4033 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.41058 243.6
[M+Na]+ 868.39252 255.7
[M-H]- 844.39602 246.7
[M+NH4]+ 863.43712 248.3
[M+K]+ 884.36646 242.5
[M+H-H2O]+ 828.40056 225.2
[M+HCOO]- 890.40150 249.8
[M+CH3COO]- 904.41715 287.5
[M+Na-2H]- 866.37797 261.9
[M]+ 845.40275 264.9
[M]- 845.40385 264.9
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.