CID 15954097

(2s,3s)-3-methyl-n-[(1s)-1-[(2r,3s)-3-[(1s)-1-[[(2s,3s)-3-methyl-2-(2-pyridylmethylcarbamoylamino)pentanoyl]amino]-2-phenyl-ethyl]oxiran-2-yl]-2-phenyl-ethyl]-2-(2-pyridylmethylcarbamoylamino)pentanamide

Structural Information

Molecular Formula
C44H56N8O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)NCC4=CC=CC=N4)NC(=O)NCC5=CC=CC=N5
InChI
InChI=1S/C44H56N8O5/c1-5-29(3)37(51-43(55)47-27-33-21-13-15-23-45-33)41(53)49-35(25-31-17-9-7-10-18-31)39-40(57-39)36(26-32-19-11-8-12-20-32)50-42(54)38(30(4)6-2)52-44(56)48-28-34-22-14-16-24-46-34/h7-24,29-30,35-40H,5-6,25-28H2,1-4H3,(H,49,53)(H,50,54)(H2,47,51,55)(H2,48,52,56)/t29-,30-,35-,36-,37-,38-,39-,40+/m0/s1
InChIKey
GWJSNZRXHFPLMW-FEZWNHOXSA-N
Compound name
(2S,3S)-3-methyl-N-[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S,3S)-3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]-2-(pyridin-2-ylmethylcarbamoylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.4374 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.44468 264.4
[M+Na]+ 799.42662 270.7
[M-H]- 775.43012 266.7
[M+NH4]+ 794.47122 268.7
[M+K]+ 815.40056 250.4
[M+H-H2O]+ 759.43466 248.2
[M+HCOO]- 821.43560 269.4
[M+CH3COO]- 835.45125 304.6
[M+Na-2H]- 797.41207 295.9
[M]+ 776.43685 309.4
[M]- 776.43795 309.4
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.