CID 5271587

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

Structural Information

Molecular Formula
C40H51N7O7
SMILES
CCC(C(=O)C(=O)N[C@H](C)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/C40H51N7O7/c1-7-30(35(48)39(52)43-26(6)28-16-12-9-13-17-28)44-37(50)32-20-29(54-23-27-14-10-8-11-15-27)22-47(32)40(53)34(25(4)5)46-38(51)33(24(2)3)45-36(49)31-21-41-18-19-42-31/h8-19,21,24-26,29-30,32-34H,7,20,22-23H2,1-6H3,(H,43,52)(H,44,50)(H,45,49)(H,46,51)/t26-,29-,30?,32+,33-,34-/m1/s1
InChIKey
CFWZGBNPCMHIRF-JQIJTDOZSA-N
Compound name
N-[(2R)-1-[[(2R)-1-[(2S,4R)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]pentan-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

2
References

0
Patents

741.385 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.39228 261.9
[M+Na]+ 764.37422 265.3
[M-H]- 740.37772 264.3
[M+NH4]+ 759.41882 265.1
[M+K]+ 780.34816 255.3
[M+H-H2O]+ 724.38226 250.7
[M+HCOO]- 786.38320 265.9
[M+CH3COO]- 800.39885 297.0
[M+Na-2H]- 762.35967 284.8
[M]+ 741.38445 304.0
[M]- 741.38555 304.0
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.