CID 15953994

(2r)-2-[1-amino-2-(2-naphthyl)-2-oxo-ethyl]-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]butanediamide

Structural Information

Molecular Formula
C37H42N4O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)C(C(=O)C3=CC4=CC=CC=C4C=C3)N)O
InChI
InChI=1S/C37H42N4O5/c1-37(2,3)41-36(46)28-16-10-9-15-26(28)21-31(42)30(19-23-11-5-4-6-12-23)40-35(45)29(22-32(38)43)33(39)34(44)27-18-17-24-13-7-8-14-25(24)20-27/h4-18,20,29-31,33,42H,19,21-22,39H2,1-3H3,(H2,38,43)(H,40,45)(H,41,46)/t29-,30+,31-,33?/m1/s1
InChIKey
UJADVJNIOCGEIC-SZLHHVHRSA-N
Compound name
(2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3155 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.32278 247.5
[M+Na]+ 645.30472 241.9
[M-H]- 621.30822 252.6
[M+NH4]+ 640.34932 245.4
[M+K]+ 661.27866 240.9
[M+H-H2O]+ 605.31276 236.7
[M+HCOO]- 667.31370 258.1
[M+CH3COO]- 681.32935 276.3
[M+Na-2H]- 643.29017 242.1
[M]+ 622.31495 243.6
[M]- 622.31605 243.6
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.