CID 475195

(2s,4s)-4-chloro-1-[(2s,3s)-2-hydroxy-3-{[1-(3-hydroxy-2-methyl-phenyl)-methanoyl]-amino}-4-(4-naphthalen-1-yl-phenyl)-butanoyl]-pyrrolidine-2-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C37H40ClN3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC=CC4=CC=CC=C43)[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C37H40ClN3O5/c1-22-27(12-8-14-32(22)42)34(44)39-30(33(43)36(46)41-21-26(38)20-31(41)35(45)40-37(2,3)4)19-23-15-17-25(18-16-23)29-13-7-10-24-9-5-6-11-28(24)29/h5-18,26,30-31,33,42-43H,19-21H2,1-4H3,(H,39,44)(H,40,45)/t26-,30-,31-,33-/m0/s1
InChIKey
UGTJMDRIRJDISA-VJKXWFMGSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(4-naphthalen-1-ylphenyl)butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.2656 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.27288 251.8
[M+Na]+ 664.25482 251.3
[M-H]- 640.25832 260.3
[M+NH4]+ 659.29942 251.9
[M+K]+ 680.22876 246.7
[M+H-H2O]+ 624.26286 242.1
[M+HCOO]- 686.26380 256.5
[M+CH3COO]- 700.27945 269.6
[M+Na-2H]- 662.24027 244.8
[M]+ 641.26505 252.3
[M]- 641.26615 252.3
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.