CID 506677

[(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-phenylphenyl)carbamate

Structural Information

Molecular Formula
C37H45N7O7
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=C3C4=CC=CC=C4
InChI
InChI=1S/C37H45N7O7/c1-6-25(21-45)40-34(47)30-18-26(51-37(50)41-28-15-11-10-14-27(28)24-12-8-7-9-13-24)20-44(30)36(49)32(23(4)5)43-35(48)31(22(2)3)42-33(46)29-19-38-16-17-39-29/h7-17,19,21-23,25-26,30-32H,6,18,20H2,1-5H3,(H,40,47)(H,41,50)(H,42,46)(H,43,48)/t25-,26+,30-,31-,32-/m0/s1
InChIKey
XBOCDIIMGHYBET-ZETSEIBLSA-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-phenylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.3381 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.34538 255.6
[M+Na]+ 722.32732 248.1
[M-H]- 698.33082 262.9
[M+NH4]+ 717.37192 248.2
[M+K]+ 738.30126 249.5
[M+H-H2O]+ 682.33536 243.4
[M+HCOO]- 744.33630 265.7
[M+CH3COO]- 758.35195 288.7
[M+Na-2H]- 720.31277 275.8
[M]+ 699.33755 254.8
[M]- 699.33865 254.8
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.