CID 479187

[(1r,2s)-1-[[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]methyl]-2-[[(2s)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-phenyl-propyl] 2-(tert-butoxycarbonylamino)-3-methyl-butanoate

Structural Information

Molecular Formula
C48H67N7O8
SMILES
CC(C)C(C(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C48H67N7O8/c1-29(2)41(53-46(61)63-48(6,7)8)45(60)62-39(28-55-27-33-20-13-12-19-32(33)25-38(55)44(59)54-47(3,4)5)36(24-30-16-10-9-11-17-30)51-43(58)37(26-40(49)56)52-42(57)35-23-22-31-18-14-15-21-34(31)50-35/h9-11,14-18,21-23,29,32-33,36-39,41H,12-13,19-20,24-28H2,1-8H3,(H2,49,56)(H,51,58)(H,52,57)(H,53,61)(H,54,59)/t32-,33+,36-,37-,38-,39+,41?/m0/s1
InChIKey
RDUCZGWSIXVGQV-JEYLBCGNSA-N
Compound name
[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

869.5051 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.51238 279.9
[M+Na]+ 892.49432 282.0
[M-H]- 868.49782 281.3
[M+NH4]+ 887.53892 282.4
[M+K]+ 908.46826 271.2
[M+H-H2O]+ 852.50236 255.9
[M+HCOO]- 914.50330 282.9
[M+CH3COO]- 928.51895 323.3
[M+Na-2H]- 890.47977 309.5
[M]+ 869.50455 318.6
[M]- 869.50565 318.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.