CID 5480473

Chembl421786

Structural Information

Molecular Formula
C40H49N5O4S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=NC=C(S5)C6=CC=CC=C6
InChI
InChI=1S/C40H49N5O4S/c1-40(2,3)43-39(49)33-25-44(26-36-41-23-35(50-36)28-14-8-5-9-15-28)18-19-45(33)24-31(46)21-30(20-27-12-6-4-7-13-27)38(48)42-37-32-17-11-10-16-29(32)22-34(37)47/h4-17,23,30-31,33-34,37,46-47H,18-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,33+,34-,37+/m1/s1
InChIKey
PZHGYBIMCRVCSW-LIOMHBHCSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(5-phenyl-1,3-thiazol-2-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.3505 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.35778 255.3
[M+Na]+ 718.33972 251.1
[M-H]- 694.34322 263.6
[M+NH4]+ 713.38432 251.6
[M+K]+ 734.31366 246.2
[M+H-H2O]+ 678.34776 245.5
[M+HCOO]- 740.34870 256.8
[M+CH3COO]- 754.36435 255.4
[M+Na-2H]- 716.32517 248.0
[M]+ 695.34995 253.0
[M]- 695.35105 253.0
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.