CID 456056

(2r,4s)-2-[(1r)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-n-[3-[(2s)-2-(tert-butylcarbamoyl)-1-piperidyl]-2-hydroxy-propyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C36H52N6O5S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCC(CN4CCCC[C@H]4C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C36H52N6O5S/c1-35(2,3)41-31(45)27-18-12-13-19-42(27)23-26(43)22-38-33(47)30-36(4,5)48-34(40-30)29(32(46)37-21-25-16-10-7-11-17-25)39-28(44)20-24-14-8-6-9-15-24/h6-11,14-17,26-27,29-30,34,40,43H,12-13,18-23H2,1-5H3,(H,37,46)(H,38,47)(H,39,44)(H,41,45)/t26?,27-,29+,30-,34+/m0/s1
InChIKey
XASVNPBDYWQQOB-CMUMGPORSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[3-[(2S)-2-(tert-butylcarbamoyl)piperidin-1-yl]-2-hydroxypropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

680.372 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.37928 251.2
[M+Na]+ 703.36122 243.1
[M-H]- 679.36472 254.7
[M+NH4]+ 698.40582 247.8
[M+K]+ 719.33516 240.9
[M+H-H2O]+ 663.36926 242.3
[M+HCOO]- 725.37020 252.6
[M+CH3COO]- 739.38585 278.3
[M+Na-2H]- 701.34667 246.2
[M]+ 680.37145 245.7
[M]- 680.37255 245.7
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.