CID 461646

(4r)-n-tert-butyl-3-[(2s,3s)-2-hydroxy-3-[[(2s)-3-methyl-2-[[(2s)-2-[(2-morpholinoacetyl)amino]-3-(1-naphthyl)propanoyl]amino]butanoyl]amino]-4-phenyl-butanoyl]thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C42H56N6O7S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)CN5CCOCC5
InChI
InChI=1S/C42H56N6O7S/c1-27(2)36(45-38(51)33(43-35(49)24-47-18-20-55-21-19-47)23-30-16-11-15-29-14-9-10-17-31(29)30)40(53)44-32(22-28-12-7-6-8-13-28)37(50)41(54)48-26-56-25-34(48)39(52)46-42(3,4)5/h6-17,27,32-34,36-37,50H,18-26H2,1-5H3,(H,43,49)(H,44,53)(H,45,51)(H,46,52)/t32-,33-,34-,36-,37-/m0/s1
InChIKey
LONIGUIQFGCSSJ-HQXOCJRHSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.3931 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.40038 271.1
[M+Na]+ 811.38232 275.4
[M-H]- 787.38582 273.4
[M+NH4]+ 806.42692 274.9
[M+K]+ 827.35626 269.0
[M+H-H2O]+ 771.39036 249.8
[M+HCOO]- 833.39130 275.5
[M+CH3COO]- 847.40695 300.2
[M+Na-2H]- 809.36777 295.9
[M]+ 788.39255 313.0
[M]- 788.39365 313.0
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.