CID 3007872

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

Structural Information

Molecular Formula
C38H57N7O6
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)C5CCCC5
InChI
InChI=1S/C38H57N7O6/c1-5-11-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23-12-9-10-13-23)18-21-45(30)37(51)32(38(2,3)4)44-34(48)29(24-14-7-6-8-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32H,5-18,21H2,1-4H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t26-,27+,29-,30+,32+/m1/s1
InChIKey
GUQVDVQFFMVLTR-HCCITKANSA-N
Compound name
N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3R)-3-cyclopentyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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

707.437 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.44428 240.5
[M+Na]+ 730.42622 230.6
[M-H]- 706.42972 248.8
[M+NH4]+ 725.47082 231.3
[M+K]+ 746.40016 229.6
[M+H-H2O]+ 690.43426 234.0
[M+HCOO]- 752.43520 245.2
[M+CH3COO]- 766.45085 286.2
[M+Na-2H]- 728.41167 260.8
[M]+ 707.43645 235.2
[M]- 707.43755 235.2
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.