CID 5277302

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

Structural Information

Molecular Formula
C49H59N5O9S
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)CC5=CC=CC=C5)OC6=CC(=NC7=C6C=CC(=C7)OC)C8=CC=CC=C8)NC(=O)OC(C)(C)C
InChI
InChI=1S/C49H59N5O9S/c1-46(2,3)41(51-45(58)63-47(4,5)6)43(56)54-29-34(62-40-26-37(32-16-12-9-13-17-32)50-38-24-33(61-7)20-21-35(38)40)25-39(54)42(55)52-49(28-36(49)31-18-19-31)44(57)53-64(59,60)48(22-23-48)27-30-14-10-8-11-15-30/h8-17,20-21,24,26,31,34,36,39,41H,18-19,22-23,25,27-29H2,1-7H3,(H,51,58)(H,52,55)(H,53,57)/t34-,36?,39+,41-,49+/m1/s1
InChIKey
OPFHRLJIFHJHKP-VIKHSWJRSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-cyclopropylcyclopropyl]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

893.4033 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.41058 249.9
[M+Na]+ 916.39252 262.7
[M-H]- 892.39602 253.7
[M+NH4]+ 911.43712 255.0
[M+K]+ 932.36646 249.1
[M+H-H2O]+ 876.40056 230.7
[M+HCOO]- 938.40150 256.3
[M+CH3COO]- 952.41715 291.4
[M+Na-2H]- 914.37797 268.1
[M]+ 893.40275 273.8
[M]- 893.40385 273.8
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.