CID 506679

[(3r,5s)-5-[[(1s)-1-formylpropyl]carbamoyl]-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] n-(2-isopropylphenyl)carbamate

Structural Information

Molecular Formula
C34H47N7O7
SMILES
CC[C@@H](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)NC3=CC=CC=C3C(C)C
InChI
InChI=1S/C34H47N7O7/c1-8-22(18-42)37-31(44)27-15-23(48-34(47)38-25-12-10-9-11-24(25)19(2)3)17-41(27)33(46)29(21(6)7)40-32(45)28(20(4)5)39-30(43)26-16-35-13-14-36-26/h9-14,16,18-23,27-29H,8,15,17H2,1-7H3,(H,37,44)(H,38,47)(H,39,43)(H,40,45)/t22-,23+,27-,28-,29-/m0/s1
InChIKey
ALLMXLHBYUDEEC-AJRHGHNLSA-N
Compound name
[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2-propan-2-ylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.3537 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.36098 252.6
[M+Na]+ 688.34292 245.8
[M-H]- 664.34642 257.2
[M+NH4]+ 683.38752 247.5
[M+K]+ 704.31686 248.3
[M+H-H2O]+ 648.35096 241.9
[M+HCOO]- 710.35190 261.9
[M+CH3COO]- 724.36755 285.1
[M+Na-2H]- 686.32837 273.5
[M]+ 665.35315 253.0
[M]- 665.35425 253.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.