CID 15955403

(3s)-n-[1-(2,2-difluoroethyl)-3-[[(1s)-1-methyl-2-phenyl-ethyl]amino]-2,3-dioxo-propyl]-2-[(2s)-3-methyl-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
C37H49F2N7O6
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)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C37H49F2N7O6/c1-20(2)29(44-33(48)27-18-40-14-15-41-27)34(49)45-30(21(3)4)37(52)46-19-24-12-9-13-25(24)31(46)35(50)43-26(17-28(38)39)32(47)36(51)42-22(5)16-23-10-7-6-8-11-23/h6-8,10-11,14-15,18,20-22,24-26,28-31H,9,12-13,16-17,19H2,1-5H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t22-,24?,25?,26?,29-,30-,31-/m0/s1
InChIKey
NVVKNFAIRLODIW-QPOXXOIBSA-N
Compound name
(3S)-N-[5,5-difluoro-1,2-dioxo-1-[[(2S)-1-phenylpropan-2-yl]amino]pentan-3-yl]-2-[(2S)-3-methyl-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

725.3712 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.37848 260.8
[M+Na]+ 748.36042 263.1
[M-H]- 724.36392 263.4
[M+NH4]+ 743.40502 263.9
[M+K]+ 764.33436 258.1
[M+H-H2O]+ 708.36846 248.6
[M+HCOO]- 770.36940 264.6
[M+CH3COO]- 784.38505 293.9
[M+Na-2H]- 746.34587 280.6
[M]+ 725.37065 301.1
[M]- 725.37175 301.1
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.