CID 468396

(2s)-2-(benzothiophene-2-carbonylamino)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]butanediamide

Structural Information

Molecular Formula
C34H38N4O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC4=CC=CC=C4S3)O
InChI
InChI=1S/C34H38N4O5S/c1-34(2,3)38-31(41)24-15-9-7-13-22(24)18-27(39)25(17-21-11-5-4-6-12-21)36-32(42)26(20-30(35)40)37-33(43)29-19-23-14-8-10-16-28(23)44-29/h4-16,19,25-27,39H,17-18,20H2,1-3H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,41)/t25-,26-,27+/m0/s1
InChIKey
VITLLCFJJYARQD-GMQQYTKMSA-N
Compound name
(2S)-2-(1-benzothiophene-2-carbonylamino)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2563 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.26358 245.1
[M+Na]+ 637.24552 241.5
[M-H]- 613.24902 251.6
[M+NH4]+ 632.29012 246.4
[M+K]+ 653.21946 239.2
[M+H-H2O]+ 597.25356 235.8
[M+HCOO]- 659.25450 255.5
[M+CH3COO]- 673.27015 268.9
[M+Na-2H]- 635.23097 241.9
[M]+ 614.25575 246.3
[M]- 614.25685 246.3
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.