CID 515798

3-pyridylmethyl n-[(1s,2s,4s)-1-benzyl-2-hydroxy-4-[[(2s)-3-methyl-2-(oxazol-5-ylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C35H41N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=CO4
InChI
InChI=1S/C35H41N5O7/c1-24(2)32(40-35(44)46-22-29-20-37-23-47-29)33(42)38-28(16-25-10-5-3-6-11-25)18-31(41)30(17-26-12-7-4-8-13-26)39-34(43)45-21-27-14-9-15-36-19-27/h3-15,19-20,23-24,28,30-32,41H,16-18,21-22H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)/t28-,30-,31-,32-/m0/s1
InChIKey
BKNLXIUKCSFQBX-MCEBTLFFSA-N
Compound name
1,3-oxazol-5-ylmethyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.3006 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.30788 248.0
[M+Na]+ 666.28982 240.9
[M-H]- 642.29332 255.3
[M+NH4]+ 661.33442 241.9
[M+K]+ 682.26376 241.8
[M+H-H2O]+ 626.29786 234.8
[M+HCOO]- 688.29880 260.4
[M+CH3COO]- 702.31445 269.6
[M+Na-2H]- 664.27527 243.5
[M]+ 643.30005 249.6
[M]- 643.30115 249.6
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.