CID 3007869

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

Structural Information

Molecular Formula
C39H59N7O6
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)C5CCCCC5
InChI
InChI=1S/C39H59N7O6/c1-5-12-28(32(47)37(51)42-26-17-18-26)43-36(50)31-27(24-13-8-6-9-14-24)19-22-46(31)38(52)33(39(2,3)4)45-35(49)30(25-15-10-7-11-16-25)44-34(48)29-23-40-20-21-41-29/h20-21,23-28,30-31,33H,5-19,22H2,1-4H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t27-,28+,30-,31+,33+/m1/s1
InChIKey
SUZRMGUAVTYYNC-MIJPGKQLSA-N
Compound name
N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3R)-3-cyclohexyl-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

721.4527 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.45998 243.7
[M+Na]+ 744.44192 233.0
[M-H]- 720.44542 250.6
[M+NH4]+ 739.48652 231.9
[M+K]+ 760.41586 231.9
[M+H-H2O]+ 704.44996 236.0
[M+HCOO]- 766.45090 246.1
[M+CH3COO]- 780.46655 289.9
[M+Na-2H]- 742.42737 267.7
[M]+ 721.45215 236.6
[M]- 721.45325 236.6
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.