CID 3001472

(2s)-n-[(1s,3s)-1-benzyl-2-hydroxy-3-[[(2s)-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenyl-butyl]-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanamide

Structural Information

Molecular Formula
C43H56N8O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C43H56N8O5/c1-29(2)37(48-42(55)50(5)27-33-21-13-15-23-44-33)40(53)46-35(25-31-17-9-7-10-18-31)39(52)36(26-32-19-11-8-12-20-32)47-41(54)38(30(3)4)49-43(56)51(6)28-34-22-14-16-24-45-34/h7-24,29-30,35-39,52H,25-28H2,1-6H3,(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t35-,36-,37-,38-/m0/s1
InChIKey
AKXKYLPFDJOWHT-ZQWQDMLBSA-N
Compound name
(2S)-N-[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.4374 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.44468 271.2
[M+Na]+ 787.42662 258.9
[M-H]- 763.43012 278.4
[M+NH4]+ 782.47122 260.3
[M+K]+ 803.40056 262.5
[M+H-H2O]+ 747.43466 257.5
[M+HCOO]- 809.43560 282.3
[M+CH3COO]- 823.45125 307.4
[M+Na-2H]- 785.41207 305.8
[M]+ 764.43685 326.5
[M]- 764.43795 326.5
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.