CID 3007873

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

Structural Information

Molecular Formula
C37H57N7O6
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(C)(C)C
InChI
InChI=1S/C37H57N7O6/c1-8-12-25(29(45)34(49)40-23-15-16-23)41-33(48)28-24(36(2,3)4)17-20-44(28)35(50)30(37(5,6)7)43-32(47)27(22-13-10-9-11-14-22)42-31(46)26-21-38-18-19-39-26/h18-19,21-25,27-28,30H,8-17,20H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t24-,25-,27+,28-,30-/m0/s1
InChIKey
LJQOUJWJSMXGJR-DICHZVEKSA-N
Compound name
N-[(1R)-2-[[(2R)-1-[(2S,3R)-3-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.437 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.44428 244.4
[M+Na]+ 718.42622 236.7
[M-H]- 694.42972 250.2
[M+NH4]+ 713.47082 234.7
[M+K]+ 734.40016 235.7
[M+H-H2O]+ 678.43426 237.8
[M+HCOO]- 740.43520 248.8
[M+CH3COO]- 754.45085 286.5
[M+Na-2H]- 716.41167 260.2
[M]+ 695.43645 242.3
[M]- 695.43755 242.3
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.