CID 506673

[(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-(1-naphthyl)carbamate

Structural Information

Molecular Formula
C35H43N7O7
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=CC4=CC=CC=C43
InChI
InChI=1S/C35H43N7O7/c1-6-23(19-43)38-32(45)28-16-24(49-35(48)39-26-13-9-11-22-10-7-8-12-25(22)26)18-42(28)34(47)30(21(4)5)41-33(46)29(20(2)3)40-31(44)27-17-36-14-15-37-27/h7-15,17,19-21,23-24,28-30H,6,16,18H2,1-5H3,(H,38,45)(H,39,48)(H,40,44)(H,41,46)/t23-,24+,28-,29-,30-/m0/s1
InChIKey
CIRJDGMOUVZVOA-OEIAVBAISA-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-naphthalen-1-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.3224 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.32968 250.1
[M+Na]+ 696.31162 243.6
[M-H]- 672.31512 255.1
[M+NH4]+ 691.35622 245.1
[M+K]+ 712.28556 245.3
[M+H-H2O]+ 656.31966 239.2
[M+HCOO]- 718.32060 259.2
[M+CH3COO]- 732.33625 285.2
[M+Na-2H]- 694.29707 269.4
[M]+ 673.32185 250.1
[M]- 673.32295 250.1
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.