CID 492005

(2s)-n-[(1s,3s,4s)-4-[[2-(4-amino-2,6-dimethyl-phenoxy)acetyl]amino]-1-benzyl-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C37H49N5O5
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C)N
InChI
InChI=1S/C37H49N5O5/c1-24(2)34(42-17-11-16-39-37(42)46)36(45)40-30(20-27-12-7-5-8-13-27)22-32(43)31(21-28-14-9-6-10-15-28)41-33(44)23-47-35-25(3)18-29(38)19-26(35)4/h5-10,12-15,18-19,24,30-32,34,43H,11,16-17,20-23,38H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)/t30-,31-,32-,34-/m0/s1
InChIKey
CFPKBOINWGZALB-SUGCFTRWSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.37335 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.38063 252.6
[M+Na]+ 666.36257 245.9
[M-H]- 642.36607 256.4
[M+NH4]+ 661.40717 246.0
[M+K]+ 682.33651 243.0
[M+H-H2O]+ 626.37061 239.7
[M+HCOO]- 688.37155 258.7
[M+CH3COO]- 702.38720 276.8
[M+Na-2H]- 664.34802 243.1
[M]+ 643.37280 246.8
[M]- 643.37390 246.8
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.