CID 471506

Chembl332682

Structural Information

Molecular Formula
C38H52N6O7S
SMILES
CC1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C38H52N6O7S/c1-24(2)34(41-37(48)49-21-28-22-52-25(3)39-28)36(47)40-29(16-26-10-8-7-9-11-26)31(45)20-44-15-14-43(19-30(44)35(46)42-38(4,5)6)18-27-12-13-32-33(17-27)51-23-50-32/h7-13,17,22,24,29-31,34,45H,14-16,18-21,23H2,1-6H3,(H,40,47)(H,41,48)(H,42,46)/t29-,30-,31+,34-/m0/s1
InChIKey
LJFQDXVIKAJAEV-YIRKGERQSA-N
Compound name
(2-methyl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.3618 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.36908 265.6
[M+Na]+ 759.35102 267.9
[M-H]- 735.35452 273.4
[M+NH4]+ 754.39562 258.1
[M+K]+ 775.32496 260.9
[M+H-H2O]+ 719.35906 257.7
[M+HCOO]- 781.36000 265.4
[M+CH3COO]- 795.37565 288.2
[M+Na-2H]- 757.33647 278.6
[M]+ 736.36125 296.4
[M]- 736.36235 296.4
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.