CID 5271854

L-prolinamide, n-(pyrazinylcarbonyl)-d-valyl-d-valyl-n-(1-ethyl-2,3-dioxo-3-phenylpropyl)-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C38H46N6O7
SMILES
CCC(C(=O)C(=O)C1=CC=CC=C1)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/C38H46N6O7/c1-6-28(34(46)33(45)26-15-11-8-12-16-26)41-36(48)30-19-27(51-22-25-13-9-7-10-14-25)21-44(30)38(50)32(24(4)5)43-37(49)31(23(2)3)42-35(47)29-20-39-17-18-40-29/h7-18,20,23-24,27-28,30-32H,6,19,21-22H2,1-5H3,(H,41,48)(H,42,47)(H,43,49)/t27-,28?,30+,31-,32-/m1/s1
InChIKey
ZRXZLKQGGGRERR-YSPTWPDASA-N
Compound name
N-[(2R)-1-[[(2R)-1-[(2S,4R)-2-[(1,2-dioxo-1-phenylpentan-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

698.3428 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.35008 254.5
[M+Na]+ 721.33202 246.2
[M-H]- 697.33552 261.1
[M+NH4]+ 716.37662 246.9
[M+K]+ 737.30596 247.6
[M+H-H2O]+ 681.34006 242.5
[M+HCOO]- 743.34100 262.3
[M+CH3COO]- 757.35665 286.4
[M+Na-2H]- 719.31747 244.4
[M]+ 698.34225 253.9
[M]- 698.34335 253.9
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.