CID 506684

[(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-(3,4-dichlorophenyl)carbamate

Structural Information

Molecular Formula
C31H39Cl2N7O7
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)Cl
InChI
InChI=1S/C31H39Cl2N7O7/c1-6-18(15-41)36-28(43)24-12-20(47-31(46)37-19-7-8-21(32)22(33)11-19)14-40(24)30(45)26(17(4)5)39-29(44)25(16(2)3)38-27(42)23-13-34-9-10-35-23/h7-11,13,15-18,20,24-26H,6,12,14H2,1-5H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t18-,20+,24-,25-,26-/m0/s1
InChIKey
UIQJWROQLJXLPE-LMQBPLOJSA-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-(3,4-dichlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.2288 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.23608 248.5
[M+Na]+ 714.21802 245.5
[M-H]- 690.22152 253.9
[M+NH4]+ 709.26262 245.0
[M+K]+ 730.19196 245.6
[M+H-H2O]+ 674.22606 239.9
[M+HCOO]- 736.22700 251.5
[M+CH3COO]- 750.24265 282.9
[M+Na-2H]- 712.20347 238.8
[M]+ 691.22825 253.7
[M]- 691.22935 253.7
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.