CID 475243

N-[(1s,2r)-4-[acetyl-[(1s)-2-(tert-butylamino)-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-1-benzyl-2-hydroxy-butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C38H45N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCN([C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)NC(C)(C)C)C(=O)C)O
InChI
InChI=1S/C38H45N3O5/c1-25-31(16-11-17-34(25)43)36(45)39-32(23-27-12-7-6-8-13-27)35(44)20-21-41(26(2)42)33(37(46)40-38(3,4)5)24-28-18-19-29-14-9-10-15-30(29)22-28/h6-19,22,32-33,35,43-44H,20-21,23-24H2,1-5H3,(H,39,45)(H,40,46)/t32-,33-,35+/m0/s1
InChIKey
KGXYNGSTWKUXIW-RKAQNKOCSA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-(tert-butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.33594 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.34322 252.2
[M+Na]+ 646.32516 247.8
[M-H]- 622.32866 258.4
[M+NH4]+ 641.36976 251.2
[M+K]+ 662.29910 246.4
[M+H-H2O]+ 606.33320 240.9
[M+HCOO]- 668.33414 263.2
[M+CH3COO]- 682.34979 274.7
[M+Na-2H]- 644.31061 247.3
[M]+ 623.33539 252.4
[M]- 623.33649 252.4
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.