CID 15954010

Chembl289409

Structural Information

Molecular Formula
C37H54N6O5S
SMILES
CC(C)CN1CC(C[C@H]1C(=O)NC(C)(C)C)(CNC(=O)[C@H]2C(S[C@@H](N2)[C@@H](C(=O)NCC3=CC=CC=C3)NC(=O)CC4=CC=CC=C4)(C)C)O
InChI
InChI=1S/C37H54N6O5S/c1-24(2)21-43-23-37(48,19-27(43)31(45)42-35(3,4)5)22-39-33(47)30-36(6,7)49-34(41-30)29(32(46)38-20-26-16-12-9-13-17-26)40-28(44)18-25-14-10-8-11-15-25/h8-17,24,27,29-30,34,41,48H,18-23H2,1-7H3,(H,38,46)(H,39,47)(H,40,44)(H,42,45)/t27-,29+,30-,34+,37?/m0/s1
InChIKey
DASABZXLSQEQGR-YBBPXBFNSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[[(5S)-5-(tert-butylcarbamoyl)-3-hydroxy-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.38763 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.39491 255.1
[M+Na]+ 717.37685 249.1
[M-H]- 693.38035 260.1
[M+NH4]+ 712.42145 255.6
[M+K]+ 733.35079 247.8
[M+H-H2O]+ 677.38489 248.8
[M+HCOO]- 739.38583 258.5
[M+CH3COO]- 753.40148 280.6
[M+Na-2H]- 715.36230 249.7
[M]+ 694.38708 253.4
[M]- 694.38818 253.4
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.