CID 511147

[(3r,5s)-5-(1-formylpropylcarbamoyl)-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

Structural Information

Molecular Formula
C34H45N7O7
SMILES
CCC(C=O)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/C34H45N7O7/c1-6-24(19-42)37-31(44)27-15-25(48-34(47)40-14-11-22-9-7-8-10-23(22)17-40)18-41(27)33(46)29(21(4)5)39-32(45)28(20(2)3)38-30(43)26-16-35-12-13-36-26/h7-10,12-13,16,19-21,24-25,27-29H,6,11,14-15,17-18H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)/t24?,25-,27+,28-,29-/m1/s1
InChIKey
TXVKSSNIKFWGGC-DBICJYJTSA-N
Compound name
[(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-(1-oxobutan-2-ylcarbamoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

663.3381 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.34538 245.9
[M+Na]+ 686.32732 239.0
[M-H]- 662.33082 249.1
[M+NH4]+ 681.37192 240.2
[M+K]+ 702.30126 240.2
[M+H-H2O]+ 646.33536 235.2
[M+HCOO]- 708.33630 250.4
[M+CH3COO]- 722.35195 280.5
[M+Na-2H]- 684.31277 237.1
[M]+ 663.33755 244.1
[M]- 663.33865 244.1
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.