CID 455039

Chembl316975

Structural Information

Molecular Formula
C41H47N5O5S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)N[C@H](CC4=CC=CC=C4)C(CNC(=O)CC5=CC=CC=C5)O)C
InChI
InChI=1S/C41H47N5O5S/c1-41(2)37(39(51)44-32(23-28-15-7-3-8-16-28)33(47)27-42-34(48)24-29-17-9-4-10-18-29)46-40(52-41)36(38(50)43-26-31-21-13-6-14-22-31)45-35(49)25-30-19-11-5-12-20-30/h3-22,32-33,36-37,40,46-47H,23-27H2,1-2H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t32-,33?,36-,37+,40-/m1/s1
InChIKey
HXPHDFNBCJDCQB-VGNQKZAWSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2R)-3-hydroxy-1-phenyl-4-[(2-phenylacetyl)amino]butan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.3298 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.33708 259.6
[M+Na]+ 744.31902 251.6
[M-H]- 720.32252 267.3
[M+NH4]+ 739.36362 254.6
[M+K]+ 760.29296 248.3
[M+H-H2O]+ 704.32706 248.6
[M+HCOO]- 766.32800 266.2
[M+CH3COO]- 780.34365 283.4
[M+Na-2H]- 742.30447 255.1
[M]+ 721.32925 256.0
[M]- 721.33035 256.0
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.