CID 471203

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(naphthalene-2-carbonylamino)pentanediamide

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](CCC(=O)N)NC(=O)C3=CC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C37H42N4O5/c1-37(2,3)41-35(45)29-16-10-9-15-27(29)23-32(42)31(21-24-11-5-4-6-12-24)40-36(46)30(19-20-33(38)43)39-34(44)28-18-17-25-13-7-8-14-26(25)22-28/h4-18,22,30-32,42H,19-21,23H2,1-3H3,(H2,38,43)(H,39,44)(H,40,46)(H,41,45)/t30-,31-,32+/m0/s1
InChIKey
RULWVHMUQPYVMN-OWHBQTKESA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(naphthalene-2-carbonylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3155 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.32278 248.1
[M+Na]+ 645.30472 242.8
[M-H]- 621.30822 253.6
[M+NH4]+ 640.34932 246.3
[M+K]+ 661.27866 241.2
[M+H-H2O]+ 605.31276 236.8
[M+HCOO]- 667.31370 260.2
[M+CH3COO]- 681.32935 275.1
[M+Na-2H]- 643.29017 244.6
[M]+ 622.31495 245.5
[M]- 622.31605 245.5
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.