CID 5271594

Chembl286124

Structural Information

Molecular Formula
C39H52N8O8
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C39H52N8O8/c1-6-9-28(33(48)37(52)42-26-12-13-26)43-35(50)30-18-27(55-39(54)46-17-14-24-10-7-8-11-25(24)20-46)21-47(30)38(53)32(23(4)5)45-36(51)31(22(2)3)44-34(49)29-19-40-15-16-41-29/h7-8,10-11,15-16,19,22-23,26-28,30-32H,6,9,12-14,17-18,20-21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t27-,28?,30+,31-,32-/m1/s1
InChIKey
FSZCRDFBHYDYEK-YSPTWPDASA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylamino)-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

760.3908 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.39808 247.5
[M+Na]+ 783.38002 250.6
[M-H]- 759.38352 247.2
[M+NH4]+ 778.42462 249.5
[M+K]+ 799.35396 240.9
[M+H-H2O]+ 743.38806 222.5
[M+HCOO]- 805.38900 250.6
[M+CH3COO]- 819.40465 298.0
[M+Na-2H]- 781.36547 268.4
[M]+ 760.39025 281.1
[M]- 760.39135 281.1
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.