CID 506659

[(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-(4-amino-3,5-dichloro-phenyl)carbamate

Structural Information

Molecular Formula
C31H40Cl2N8O7
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(=C(C(=C3)Cl)N)Cl
InChI
InChI=1S/C31H40Cl2N8O7/c1-6-17(14-42)37-28(44)23-11-19(48-31(47)38-18-9-20(32)24(34)21(33)10-18)13-41(23)30(46)26(16(4)5)40-29(45)25(15(2)3)39-27(43)22-12-35-7-8-36-22/h7-10,12,14-17,19,23,25-26H,6,11,13,34H2,1-5H3,(H,37,44)(H,38,47)(H,39,43)(H,40,45)/t17-,19+,23-,25-,26-/m0/s1
InChIKey
DTMRPLKKNKIIBA-JFSIWBCQSA-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-(4-amino-3,5-dichlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.2397 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.24698 229.0
[M+Na]+ 729.22892 232.0
[M-H]- 705.23242 229.3
[M+NH4]+ 724.27352 231.7
[M+K]+ 745.20286 224.6
[M+H-H2O]+ 689.23696 208.7
[M+HCOO]- 751.23790 233.2
[M+CH3COO]- 765.25355 289.4
[M+Na-2H]- 727.21437 254.9
[M]+ 706.23915 263.6
[M]- 706.24025 263.6
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.