CID 456039

Chembl5271231

Structural Information

Molecular Formula
C34H41N5O7S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C34H41N5O7S/c1-34(2,3)38-32(44)26-19-47-20-39(26)33(45)30(42)24(16-21-10-5-4-6-11-21)37-31(43)25(17-28(35)40)36-29(41)18-46-27-15-9-13-22-12-7-8-14-23(22)27/h4-15,24-26,30,42H,16-20H2,1-3H3,(H2,35,40)(H,36,41)(H,37,43)(H,38,44)/t24-,25-,26-,30-/m0/s1
InChIKey
ORRZZPYNUKXKAG-OKUYAMHMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

663.27264 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.27992 247.1
[M+Na]+ 686.26186 239.8
[M-H]- 662.26536 251.2
[M+NH4]+ 681.30646 244.5
[M+K]+ 702.23580 240.3
[M+H-H2O]+ 646.26990 238.3
[M+HCOO]- 708.27084 252.0
[M+CH3COO]- 722.28649 276.9
[M+Na-2H]- 684.24731 243.1
[M]+ 663.27209 246.4
[M]- 663.27319 246.4
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.