CID 5271853

L-prolinamide, n-(pyrazinylcarbonyl)-d-valyl-d-valyl-n-[1-ethyl-2,3-dioxo-3-(1-pyrrolidinyl)propyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C36H49N7O7
SMILES
CCC(C(=O)C(=O)N1CCCC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C36H49N7O7/c1-6-26(31(44)36(49)42-16-10-11-17-42)39-33(46)28-18-25(50-21-24-12-8-7-9-13-24)20-43(28)35(48)30(23(4)5)41-34(47)29(22(2)3)40-32(45)27-19-37-14-15-38-27/h7-9,12-15,19,22-23,25-26,28-30H,6,10-11,16-18,20-21H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/t25-,26?,28+,29-,30-/m1/s1
InChIKey
ZFCGHJVNSCHTDQ-YKJPSZPESA-N
Compound name
N-[(2R)-1-[[(2R)-1-[(2S,4R)-2-[(1,2-dioxo-1-pyrrolidin-1-ylpentan-3-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.3693 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.37658 249.7
[M+Na]+ 714.35852 240.3
[M-H]- 690.36202 255.9
[M+NH4]+ 709.40312 243.4
[M+K]+ 730.33246 242.7
[M+H-H2O]+ 674.36656 239.1
[M+HCOO]- 736.36750 255.4
[M+CH3COO]- 750.38315 283.2
[M+Na-2H]- 712.34397 262.4
[M]+ 691.36875 247.4
[M]- 691.36985 247.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.