CID 455489

Chembl355533

Structural Information

Molecular Formula
C35H39N5O5S
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=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O5S/c1-35(2,3)40-32(43)24-14-8-10-16-30(24)46-21-29(41)27(19-22-11-5-4-6-12-22)38-34(45)28(20-31(36)42)39-33(44)26-18-17-23-13-7-9-15-25(23)37-26/h4-18,27-29,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29+/m0/s1
InChIKey
IHCQIPNFQGSKPL-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

641.2672 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.27448 245.8
[M+Na]+ 664.25642 240.8
[M-H]- 640.25992 249.8
[M+NH4]+ 659.30102 242.4
[M+K]+ 680.23036 238.2
[M+H-H2O]+ 624.26446 234.9
[M+HCOO]- 686.26540 252.5
[M+CH3COO]- 700.28105 274.9
[M+Na-2H]- 662.24187 244.8
[M]+ 641.26665 245.4
[M]- 641.26775 245.4
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.