CID 488075

Carbamic acid, [(1s)-2-[[(1s,2r)-3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]-1-[[(4-fluorophenyl)thio]methyl]-2-oxoethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C35H44FN3O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=C(C=C3)F)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C35H44FN3O5S/c1-34(2,3)39-31(41)27-15-11-10-14-24(27)21-30(40)28(20-23-12-8-7-9-13-23)37-32(42)29(38-33(43)44-35(4,5)6)22-45-26-18-16-25(36)17-19-26/h7-19,28-30,40H,20-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,41)/t28-,29+,30+/m0/s1
InChIKey
GGVLLWSGURSKKX-FRXPANAUSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(4-fluorophenyl)sulfanyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.2986 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.30588 252.0
[M+Na]+ 660.28782 247.7
[M-H]- 636.29132 255.8
[M+NH4]+ 655.33242 250.5
[M+K]+ 676.26176 244.9
[M+H-H2O]+ 620.29586 240.5
[M+HCOO]- 682.29680 258.2
[M+CH3COO]- 696.31245 270.7
[M+Na-2H]- 658.27327 247.8
[M]+ 637.29805 253.3
[M]- 637.29915 253.3
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.