CID 456073

(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-amino-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C33H52N6O5S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N)NC(=O)CC2=CC=CC=C2)C(=O)NC[C@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C33H52N6O5S/c1-32(2,3)38-29(43)24-16-21-13-9-10-14-22(21)18-39(24)19-23(40)17-35-30(44)27-33(4,5)45-31(37-27)26(28(34)42)36-25(41)15-20-11-7-6-8-12-20/h6-8,11-12,21-24,26-27,31,37,40H,9-10,13-19H2,1-5H3,(H2,34,42)(H,35,44)(H,36,41)(H,38,43)/t21-,22+,23+,24-,26+,27-,31+/m0/s1
InChIKey
UOMNATPTVGYJEJ-MXQAKZQKSA-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-amino-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

644.372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.37928 242.0
[M+Na]+ 667.36122 234.2
[M-H]- 643.36472 242.1
[M+NH4]+ 662.40582 241.2
[M+K]+ 683.33516 232.8
[M+H-H2O]+ 627.36926 235.3
[M+HCOO]- 689.37020 239.1
[M+CH3COO]- 703.38585 274.7
[M+Na-2H]- 665.34667 236.0
[M]+ 644.37145 234.0
[M]- 644.37255 234.0
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.