CID 3007871

L-prolinamide, n-[(2r)-2-cyclohexyl-2-[(pyrazinylcarbonyl)amino]acetyl]-3-methyl-d-valyl-n-[(1s)-1-[2-(cyclopropylamino)-1,2-dioxoethyl]butyl]-3-(1-ethylpropyl)-, (3r)-

Structural Information

Molecular Formula
C38H59N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4=NC=CN=C4)C(CC)CC
InChI
InChI=1S/C38H59N7O6/c1-7-13-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23(8-2)9-3)18-21-45(30)37(51)32(38(4,5)6)44-34(48)29(24-14-11-10-12-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32H,7-18,21H2,1-6H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t26-,27+,29-,30+,32+/m1/s1
InChIKey
PUDJZLHLJNWSNF-HCCITKANSA-N
Compound name
N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-pentan-3-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.4527 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.45998 249.5
[M+Na]+ 732.44192 240.8
[M-H]- 708.44542 254.9
[M+NH4]+ 727.48652 239.0
[M+K]+ 748.41586 239.4
[M+H-H2O]+ 692.44996 242.1
[M+HCOO]- 754.45090 254.2
[M+CH3COO]- 768.46655 290.0
[M+Na-2H]- 730.42737 267.0
[M]+ 709.45215 247.7
[M]- 709.45325 247.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.