CID 456057

(2r,4s)-n-[(2r)-3-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-2-hydroxy-propyl]-2-[(1r)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C40H58N6O5S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC[C@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C40H58N6O5S/c1-39(2,3)45-35(49)31-21-28-18-12-13-19-29(28)24-46(31)25-30(47)23-42-37(51)34-40(4,5)52-38(44-34)33(36(50)41-22-27-16-10-7-11-17-27)43-32(48)20-26-14-8-6-9-15-26/h6-11,14-17,28-31,33-34,38,44,47H,12-13,18-25H2,1-5H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t28-,29+,30+,31-,33+,34-,38+/m0/s1
InChIKey
XJHMCPFZQMVQJB-MEYBDYHWSA-N
Compound name
(2R,4S)-N-[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.41895 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.42623 257.8
[M+Na]+ 757.40817 247.9
[M-H]- 733.41167 260.5
[M+NH4]+ 752.45277 252.9
[M+K]+ 773.38211 246.1
[M+H-H2O]+ 717.41621 249.4
[M+HCOO]- 779.41715 254.7
[M+CH3COO]- 793.43280 289.6
[M+Na-2H]- 755.39362 253.0
[M]+ 734.41840 250.5
[M]- 734.41950 250.5
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.