CID 469369

Chembl176742

Structural Information

Molecular Formula
C36H40N4O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H40N4O5S/c1-36(2,3)40-34(44)27-15-9-10-16-31(27)46-22-30(41)28(19-23-11-5-4-6-12-23)38-35(45)29(21-32(37)42)39-33(43)26-18-17-24-13-7-8-14-25(24)20-26/h4-18,20,28-30,41H,19,21-22H2,1-3H3,(H2,37,42)(H,38,45)(H,39,43)(H,40,44)/t28-,29-,30-/m0/s1
InChIKey
AVAHNMONCARLTC-DTXPUJKBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(naphthalene-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2719 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.27918 248.1
[M+Na]+ 663.26112 242.7
[M-H]- 639.26462 252.9
[M+NH4]+ 658.30572 246.0
[M+K]+ 679.23506 240.2
[M+H-H2O]+ 623.26916 237.4
[M+HCOO]- 685.27010 255.6
[M+CH3COO]- 699.28575 275.2
[M+Na-2H]- 661.24657 245.8
[M]+ 640.27135 247.5
[M]- 640.27245 247.5
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.