CID 503086

2-quinolinecarboxamide, n-[(1s)-1-[[[(1s,2r)-3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropyl]-

Structural Information

Molecular Formula
C36H42N4O4S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CSC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C36H42N4O4S/c1-23(2)32(39-34(43)28-20-19-25-15-9-11-17-27(25)37-28)35(44)38-29(21-24-13-7-6-8-14-24)30(41)22-45-31-18-12-10-16-26(31)33(42)40-36(3,4)5/h6-20,23,29-30,32,41H,21-22H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)/t29-,30-,32-/m0/s1
InChIKey
SOPLXZZSCBXPQJ-GCRSFRQPSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.29266 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.29994 246.9
[M+Na]+ 649.28188 242.5
[M-H]- 625.28538 251.4
[M+NH4]+ 644.32648 245.0
[M+K]+ 665.25582 239.1
[M+H-H2O]+ 609.28992 236.0
[M+HCOO]- 671.29086 252.5
[M+CH3COO]- 685.30651 271.0
[M+Na-2H]- 647.26733 244.6
[M]+ 626.29211 247.7
[M]- 626.29321 247.7
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.