CID 15955404

(3s)-n-[1-(2,2-difluoroethyl)-3-[[(1s)-1-methyl-2-phenyl-ethyl]amino]-2,3-dioxo-propyl]-2-[(2s)-3,3-dimethyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C38H51F2N7O6
SMILES
C[C@@H](CC1=CC=CC=C1)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C38H51F2N7O6/c1-21(2)29(45-33(49)27-19-41-15-16-42-27)34(50)46-32(38(4,5)6)37(53)47-20-24-13-10-14-25(24)30(47)35(51)44-26(18-28(39)40)31(48)36(52)43-22(3)17-23-11-8-7-9-12-23/h7-9,11-12,15-16,19,21-22,24-26,28-30,32H,10,13-14,17-18,20H2,1-6H3,(H,43,52)(H,44,51)(H,45,49)(H,46,50)/t22-,24?,25?,26?,29-,30-,32+/m0/s1
InChIKey
YKXAEXAFRGLSNO-HVWJWLESSA-N
Compound name
(3S)-N-[5,5-difluoro-1,2-dioxo-1-[[(2S)-1-phenylpropan-2-yl]amino]pentan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

739.3869 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.39418 259.8
[M+Na]+ 762.37612 263.0
[M-H]- 738.37962 262.3
[M+NH4]+ 757.42072 263.0
[M+K]+ 778.35006 257.0
[M+H-H2O]+ 722.38416 236.5
[M+HCOO]- 784.38510 263.8
[M+CH3COO]- 798.40075 295.4
[M+Na-2H]- 760.36157 279.1
[M]+ 739.38635 298.4
[M]- 739.38745 298.4
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.