CID 3007874

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

Structural Information

Molecular Formula
C40H55N7O6
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)CC5=CC=CC=C5
InChI
InChI=1S/C40H55N7O6/c1-5-12-29(33(48)38(52)43-28-17-18-28)44-37(51)32-27(23-25-13-8-6-9-14-25)19-22-47(32)39(53)34(40(2,3)4)46-36(50)31(26-15-10-7-11-16-26)45-35(49)30-24-41-20-21-42-30/h6,8-9,13-14,20-21,24,26-29,31-32,34H,5,7,10-12,15-19,22-23H2,1-4H3,(H,43,52)(H,44,51)(H,45,49)(H,46,50)/t27-,29+,31-,32+,34+/m1/s1
InChIKey
UMOLPZGDGHQSJB-TUDQUWIVSA-N
Compound name
N-[(1R)-2-[[(2R)-1-[(2S,3S)-3-benzyl-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

729.4214 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.42868 247.1
[M+Na]+ 752.41062 238.3
[M-H]- 728.41412 255.1
[M+NH4]+ 747.45522 235.1
[M+K]+ 768.38456 236.5
[M+H-H2O]+ 712.41866 238.7
[M+HCOO]- 774.41960 253.2
[M+CH3COO]- 788.43525 291.0
[M+Na-2H]- 750.39607 239.8
[M]+ 729.42085 243.8
[M]- 729.42195 243.8
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.