CID 503072

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

Structural Information

Molecular Formula
C40H42N4O4S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C40H42N4O4S/c1-40(2,3)44-37(46)30-19-11-13-21-36(30)49-26-35(45)33(24-27-14-6-4-7-15-27)42-39(48)34(25-28-16-8-5-9-17-28)43-38(47)32-23-22-29-18-10-12-20-31(29)41-32/h4-23,33-35,45H,24-26H2,1-3H3,(H,42,48)(H,43,47)(H,44,46)/t33-,34-,35-/m0/s1
InChIKey
PMUPMYRDNJSYSB-IMKBVMFZSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.29266 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.29994 254.0
[M+Na]+ 697.28188 249.2
[M-H]- 673.28538 260.8
[M+NH4]+ 692.32648 249.4
[M+K]+ 713.25582 244.5
[M+H-H2O]+ 657.28992 241.6
[M+HCOO]- 719.29086 260.4
[M+CH3COO]- 733.30651 277.0
[M+Na-2H]- 695.26733 253.9
[M]+ 674.29211 253.7
[M]- 674.29321 253.7
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.