CID 5277299

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-n-[(1s)-1-[[[[1-(phenylmethyl)cyclopropyl]sulfonyl]amino]carbonyl]spiro[2.2]pent-1-yl]-, (4r)-

Structural Information

Molecular Formula
C48H57N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CC23CC3)C(=O)NS(=O)(=O)C4(CC4)CC5=CC=CC=C5)OC6=CC(=NC7=C6C=CC(=C7)OC)C8=CC=CC=C8)NC(=O)OC(C)(C)C
InChI
InChI=1S/C48H57N5O9S/c1-44(2,3)39(50-43(57)62-45(4,5)6)41(55)53-28-33(61-38-26-35(31-16-12-9-13-17-31)49-36-24-32(60-7)18-19-34(36)38)25-37(53)40(54)51-48(29-46(48)20-21-46)42(56)52-63(58,59)47(22-23-47)27-30-14-10-8-11-15-30/h8-19,24,26,33,37,39H,20-23,25,27-29H2,1-7H3,(H,50,57)(H,51,54)(H,52,56)/t33-,37+,39-,48-/m1/s1
InChIKey
NKBWWPSGULUMCT-IRXIBMANSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-2-[(1-benzylcyclopropyl)sulfonylcarbamoyl]spiro[2.2]pentan-2-yl]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

879.3877 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.39498 247.9
[M+Na]+ 902.37692 260.7
[M-H]- 878.38042 251.6
[M+NH4]+ 897.42152 252.9
[M+K]+ 918.35086 246.4
[M+H-H2O]+ 862.38496 228.7
[M+HCOO]- 924.38590 254.3
[M+CH3COO]- 938.40155 288.5
[M+Na-2H]- 900.36237 265.5
[M]+ 879.38715 271.3
[M]- 879.38825 271.3
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.