CID 5271860

Chembl289449

Structural Information

Molecular Formula
C38H49N9O8
SMILES
CCCC(C(=O)C(=O)NCC#N)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C2=NC=CN=C2)OC(=O)N3CCC4=CC=CC=C4C3
InChI
InChI=1S/C38H49N9O8/c1-6-9-27(32(48)36(52)42-14-13-39)43-34(50)29-18-26(55-38(54)46-17-12-24-10-7-8-11-25(24)20-46)21-47(29)37(53)31(23(4)5)45-35(51)30(22(2)3)44-33(49)28-19-40-15-16-41-28/h7-8,10-11,15-16,19,22-23,26-27,29-31H,6,9,12,14,17-18,20-21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t26-,27?,29+,30-,31-/m1/s1
InChIKey
BGYCSIRYNOEPTJ-FLPYBZODSA-N
Compound name
[(3R,5S)-5-[[1-(cyanomethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

759.3704 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.37768 278.0
[M+Na]+ 782.35962 276.9
[M-H]- 758.36312 271.2
[M+NH4]+ 777.40422 277.0
[M+K]+ 798.33356 268.5
[M+H-H2O]+ 742.36766 254.8
[M+HCOO]- 804.36860 277.5
[M+CH3COO]- 818.38425 299.0
[M+Na-2H]- 780.34507 294.2
[M]+ 759.36985 307.8
[M]- 759.37095 307.8
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.