CID 503230

N-[1-[[(1s,2r)-1-benzyl-3-[(2s,4r)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethylsulfanyl)-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2,2-dimethyl-propyl]quinoline-2-carboxamide

Structural Information

Molecular Formula
C42H54N6O4S
SMILES
CC(C)(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SCC3=CN=CC=C3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C42H54N6O4S/c1-41(2,3)37(46-38(50)33-19-18-30-16-10-11-17-32(30)44-33)40(52)45-34(23-28-13-8-7-9-14-28)36(49)26-48-22-20-31(53-27-29-15-12-21-43-25-29)24-35(48)39(51)47-42(4,5)6/h7-19,21,25,31,34-37,49H,20,22-24,26-27H2,1-6H3,(H,45,52)(H,46,50)(H,47,51)/t31-,34+,35+,36-,37?/m1/s1
InChIKey
FOACXOJGRKWUCY-SGIUYIQBSA-N
Compound name
N-[1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

738.3927 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.39998 262.4
[M+Na]+ 761.38192 255.0
[M-H]- 737.38542 266.1
[M+NH4]+ 756.42652 253.0
[M+K]+ 777.35586 251.2
[M+H-H2O]+ 721.38996 250.3
[M+HCOO]- 783.39090 260.5
[M+CH3COO]- 797.40655 289.6
[M+Na-2H]- 759.36737 261.9
[M]+ 738.39215 259.9
[M]- 738.39325 259.9
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

patents stripe