CID 3008417

(3s)-n-[3,3-difluoro-1-[2-oxo-2-[[(1s)-1-phenylethyl]amino]acetyl]prop-1-enyl]-2-[(2s)-4,4-dimethyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C38H49F2N7O6
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)C(=O)C(=CC(F)F)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C38H49F2N7O6/c1-21(2)30(46-33(49)28-19-41-15-16-42-28)34(50)45-27(18-38(4,5)6)37(53)47-20-24-13-10-14-25(24)31(47)35(51)44-26(17-29(39)40)32(48)36(52)43-22(3)23-11-8-7-9-12-23/h7-9,11-12,15-17,19,21-22,24-25,27,29-31H,10,13-14,18,20H2,1-6H3,(H,43,52)(H,44,51)(H,45,50)(H,46,49)/t22-,24?,25?,27-,30-,31-/m0/s1
InChIKey
GCFCVFZCGAILJA-RUCWZNMYSA-N
Compound name
(3S)-N-[1,1-difluoro-4,5-dioxo-5-[[(1S)-1-phenylethyl]amino]pent-2-en-3-yl]-2-[(2S)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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

737.3712 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.37848 258.1
[M+Na]+ 760.36042 261.2
[M-H]- 736.36392 260.7
[M+NH4]+ 755.40502 261.3
[M+K]+ 776.33436 255.3
[M+H-H2O]+ 720.36846 234.8
[M+HCOO]- 782.36940 262.1
[M+CH3COO]- 796.38505 294.3
[M+Na-2H]- 758.34587 277.3
[M]+ 737.37065 296.6
[M]- 737.37175 296.6
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.