CID 456059

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

Structural Information

Molecular Formula
C34H48N6O5S2
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(CN4CSC[C@H]4C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C34H48N6O5S2/c1-33(2,3)39-29(43)25-20-46-21-40(25)19-24(41)18-36-31(45)28-34(4,5)47-32(38-28)27(30(44)35-17-23-14-10-7-11-15-23)37-26(42)16-22-12-8-6-9-13-22/h6-15,24-25,27-28,32,38,41H,16-21H2,1-5H3,(H,35,44)(H,36,45)(H,37,42)(H,39,43)/t24?,25-,27+,28-,32+/m0/s1
InChIKey
LGOIPFJTVRLGQS-NOZSRWRYSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[3-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-2-hydroxypropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.31274 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.32002 247.9
[M+Na]+ 707.30196 241.4
[M-H]- 683.30546 252.0
[M+NH4]+ 702.34656 247.0
[M+K]+ 723.27590 238.7
[M+H-H2O]+ 667.31000 241.6
[M+HCOO]- 729.31094 247.5
[M+CH3COO]- 743.32659 274.2
[M+Na-2H]- 705.28741 244.3
[M]+ 684.31219 245.7
[M]- 684.31329 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

literature stripe

Patent stripe

No patent data available for this compound.