CID 15959341

(2s)-2-[[(1r,2r,4s)-2-[[(1s)-1-[[(1s)-1-cyclohexyl-2-(methylamino)-2-oxo-ethyl]carbamoyl]-2,2-dimethyl-propyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]cyclopentanecarbonyl]amino]-4,4-difluoro-butanoic acid

Structural Information

Molecular Formula
C42H53F2N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)NC)NC(=O)[C@@H]2C[C@@H](C[C@H]2C(=O)N[C@@H](CC(F)F)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C42H53F2N5O8/c1-42(2,3)36(40(53)48-35(39(52)45-4)24-14-10-7-11-15-24)49-38(51)29-19-26(18-28(29)37(50)47-32(41(54)55)22-34(43)44)57-33-21-30(23-12-8-6-9-13-23)46-31-20-25(56-5)16-17-27(31)33/h6,8-9,12-13,16-17,20-21,24,26,28-29,32,34-36H,7,10-11,14-15,18-19,22H2,1-5H3,(H,45,52)(H,47,50)(H,48,53)(H,49,51)(H,54,55)/t26-,28-,29-,32+,35+,36-/m1/s1
InChIKey
VCKHQIPCEJTTDD-WEFDZBRISA-N
Compound name
(2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

793.3862 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.39348 275.4
[M+Na]+ 816.37542 279.6
[M-H]- 792.37892 278.6
[M+NH4]+ 811.42002 278.9
[M+K]+ 832.34936 272.7
[M+H-H2O]+ 776.38346 252.5
[M+HCOO]- 838.38440 279.6
[M+CH3COO]- 852.40005 305.5
[M+Na-2H]- 814.36087 301.9
[M]+ 793.38565 311.2
[M]- 793.38675 311.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.