CID 15955401

(3s)-n-[3-(cyclopropylamino)-1-(2,2-difluoroethyl)-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
C32H45F2N7O6
SMILES
CC(C)[C@@H](C(=O)N[C@H](C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC3CC3)C(C)(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C32H45F2N7O6/c1-16(2)23(39-27(43)21-14-35-11-12-36-21)28(44)40-26(32(3,4)5)31(47)41-15-17-7-6-8-19(17)24(41)29(45)38-20(13-22(33)34)25(42)30(46)37-18-9-10-18/h11-12,14,16-20,22-24,26H,6-10,13,15H2,1-5H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t17?,19?,20?,23-,24-,26+/m0/s1
InChIKey
YBKIXZLAGGQYMQ-UEJJVHKCSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-5,5-difluoro-1,2-dioxopentan-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

661.33997 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.34725 233.4
[M+Na]+ 684.32919 228.4
[M-H]- 660.33269 236.5
[M+NH4]+ 679.37379 227.8
[M+K]+ 700.30313 227.0
[M+H-H2O]+ 644.33723 226.9
[M+HCOO]- 706.33817 238.7
[M+CH3COO]- 720.35382 280.0
[M+Na-2H]- 682.31464 252.9
[M]+ 661.33942 231.9
[M]- 661.34052 231.9
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.