CID 475194

(2s,4s)-1-((2s,3s)-4-(4-benzo[b]thiophen-5-yl-phenyl)-2-hydroxy-3-{[1-(3-hydroxy-2-methyl-phenyl)-methanoyl]-amino}-butanoyl)-4-chloro-pyrrolidine-2-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C35H38ClN3O5S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC4=C(C=C3)SC=C4)[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C35H38ClN3O5S/c1-20-26(6-5-7-29(20)40)32(42)37-27(31(41)34(44)39-19-25(36)18-28(39)33(43)38-35(2,3)4)16-21-8-10-22(11-9-21)23-12-13-30-24(17-23)14-15-45-30/h5-15,17,25,27-28,31,40-41H,16,18-19H2,1-4H3,(H,37,42)(H,38,43)/t25-,27-,28-,31-/m0/s1
InChIKey
SXVBEZNJUKBVMJ-HGVDDWNCSA-N
Compound name
(2S,4S)-1-[(2S,3S)-4-[4-(1-benzothiophen-5-yl)phenyl]-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.22205 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.22933 252.0
[M+Na]+ 670.21127 253.0
[M-H]- 646.21477 261.9
[M+NH4]+ 665.25587 254.9
[M+K]+ 686.18521 248.6
[M+H-H2O]+ 630.21931 245.4
[M+HCOO]- 692.22025 255.3
[M+CH3COO]- 706.23590 266.1
[M+Na-2H]- 668.19672 244.5
[M]+ 647.22150 257.1
[M]- 647.22260 257.1
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.