CID 503055

(2s)-n-[(1s)-1-benzyl-3-[2-(tert-butylcarbamoyl)cyclopentyl]sulfanyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C34H43N5O5S
SMILES
CC(C)(C)NC(=O)C1CCCC1SCC([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/C34H43N5O5S/c1-34(2,3)39-31(42)23-13-9-15-29(23)45-20-28(40)26(18-21-10-5-4-6-11-21)37-33(44)27(19-30(35)41)38-32(43)25-17-16-22-12-7-8-14-24(22)36-25/h4-8,10-12,14,16-17,23,26-29,40H,9,13,15,18-20H2,1-3H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,42)/t23?,26-,27-,28?,29?/m0/s1
InChIKey
AWBZWWXIQYCLSO-QWTTYVSXSA-N
Compound name
(2S)-N-[(2S)-4-[2-(tert-butylcarbamoyl)cyclopentyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.29846 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.30574 244.3
[M+Na]+ 656.28768 237.9
[M-H]- 632.29118 248.4
[M+NH4]+ 651.33228 243.4
[M+K]+ 672.26162 236.1
[M+H-H2O]+ 616.29572 235.2
[M+HCOO]- 678.29666 249.7
[M+CH3COO]- 692.31231 272.7
[M+Na-2H]- 654.27313 239.8
[M]+ 633.29791 242.2
[M]- 633.29901 242.2
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.