CID 506678

[(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-(3-phenoxyphenyl)carbamate

Structural Information

Molecular Formula
C37H45N7O8
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=C3)OC4=CC=CC=C4
InChI
InChI=1S/C37H45N7O8/c1-6-24(21-45)40-34(47)30-18-28(52-37(50)41-25-11-10-14-27(17-25)51-26-12-8-7-9-13-26)20-44(30)36(49)32(23(4)5)43-35(48)31(22(2)3)42-33(46)29-19-38-15-16-39-29/h7-17,19,21-24,28,30-32H,6,18,20H2,1-5H3,(H,40,47)(H,41,50)(H,42,46)(H,43,48)/t24-,28+,30-,31-,32-/m0/s1
InChIKey
IECDFKMVILTEPT-ZBMDFESBSA-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-(3-phenoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.33295 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.34023 256.3
[M+Na]+ 738.32217 259.7
[M-H]- 714.32567 257.1
[M+NH4]+ 733.36677 258.9
[M+K]+ 754.29611 250.3
[M+H-H2O]+ 698.33021 244.0
[M+HCOO]- 760.33115 259.9
[M+CH3COO]- 774.34680 290.8
[M+Na-2H]- 736.30762 277.3
[M]+ 715.33240 293.2
[M]- 715.33350 293.2
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.