CID 5271590

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

Structural Information

Molecular Formula
C39H49N7O7
SMILES
CCC(C(=O)C(=O)NCC1=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/C39H49N7O7/c1-6-29(34(47)38(51)42-20-26-13-9-7-10-14-26)43-36(49)31-19-28(53-23-27-15-11-8-12-16-27)22-46(31)39(52)33(25(4)5)45-37(50)32(24(2)3)44-35(48)30-21-40-17-18-41-30/h7-18,21,24-25,28-29,31-33H,6,19-20,22-23H2,1-5H3,(H,42,51)(H,43,49)(H,44,48)(H,45,50)/t28-,29?,31+,32-,33-/m1/s1
InChIKey
DVJLQYJCMOLOGQ-IYXKRGPMSA-N
Compound name
N-[(2R)-1-[[(2R)-1-[(2S,4R)-2-[[1-(benzylamino)-1,2-dioxopentan-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

727.3693 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.37658 260.1
[M+Na]+ 750.35852 250.5
[M-H]- 726.36202 266.7
[M+NH4]+ 745.40312 251.3
[M+K]+ 766.33246 252.5
[M+H-H2O]+ 710.36656 247.9
[M+HCOO]- 772.36750 268.7
[M+CH3COO]- 786.38315 293.7
[M+Na-2H]- 748.34397 281.0
[M]+ 727.36875 299.1
[M]- 727.36985 299.1
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.