CID 470850

(2s)-n-[(1r,2r)-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-1-(2-naphthylsulfanylmethyl)propyl]-2-(3,4-dihydro-1h-isoquinolin-2-yl)butanediamide

Structural Information

Molecular Formula
C38H44N4O4S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CSC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC(=O)N)N4CCC5=CC=CC=C5C4)O
InChI
InChI=1S/C38H44N4O4S/c1-38(2,3)41-36(45)31-15-9-8-13-28(31)21-34(43)32(24-47-30-17-16-25-10-4-6-12-27(25)20-30)40-37(46)33(22-35(39)44)42-19-18-26-11-5-7-14-29(26)23-42/h4-17,20,32-34,43H,18-19,21-24H2,1-3H3,(H2,39,44)(H,40,46)(H,41,45)/t32-,33-,34+/m0/s1
InChIKey
JINPIEIOGOKJAK-DHWXLLNHSA-N
Compound name
(2S)-N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.30835 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.31563 247.3
[M+Na]+ 675.29757 242.2
[M-H]- 651.30107 250.9
[M+NH4]+ 670.34217 244.8
[M+K]+ 691.27151 238.2
[M+H-H2O]+ 635.30561 236.5
[M+HCOO]- 697.30655 249.4
[M+CH3COO]- 711.32220 276.1
[M+Na-2H]- 673.28302 245.8
[M]+ 652.30780 245.1
[M]- 652.30890 245.1
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.