CID 503088

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

Structural Information

Molecular Formula
C42H43N5O4S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C42H43N5O4S/c1-42(2,3)47-39(49)31-17-9-12-20-38(31)52-26-37(48)35(23-27-13-5-4-6-14-27)45-41(51)36(24-29-25-43-33-19-11-8-16-30(29)33)46-40(50)34-22-21-28-15-7-10-18-32(28)44-34/h4-22,25,35-37,43,48H,23-24,26H2,1-3H3,(H,45,51)(H,46,50)(H,47,49)/t35-,36-,37-/m0/s1
InChIKey
XSFRZVAVXSHWRP-FSEITFBQSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.3036 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.31088 256.4
[M+Na]+ 736.29282 252.7
[M-H]- 712.29632 263.2
[M+NH4]+ 731.33742 251.5
[M+K]+ 752.26676 247.8
[M+H-H2O]+ 696.30086 245.7
[M+HCOO]- 758.30180 261.5
[M+CH3COO]- 772.31745 256.4
[M+Na-2H]- 734.27827 257.1
[M]+ 713.30305 257.4
[M]- 713.30415 257.4
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.