CID 503097

(2s)-n-[(1s,2s)-3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-1-(cyclohexylmethyl)-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C35H45N5O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H45N5O5S/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/h7-10,13-18,22,27-29,41H,4-6,11-12,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29+/m0/s1
InChIKey
ZCNPUGHIASNPBS-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-1-cyclohexyl-3-hydroxybutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.31415 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.32143 244.0
[M+Na]+ 670.30337 236.3
[M-H]- 646.30687 246.5
[M+NH4]+ 665.34797 240.3
[M+K]+ 686.27731 234.3
[M+H-H2O]+ 630.31141 233.7
[M+HCOO]- 692.31235 246.7
[M+CH3COO]- 706.32800 276.5
[M+Na-2H]- 668.28882 240.9
[M]+ 647.31360 239.8
[M]- 647.31470 239.8
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.