CID 471504

Chembl333546

Structural Information

Molecular Formula
C38H55N7O5S
SMILES
CC(C)C1=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=CC=NC=C4)O
InChI
InChI=1S/C38H55N7O5S/c1-25(2)33(42-37(49)50-23-29-24-51-36(40-29)26(3)4)35(48)41-30(19-27-11-9-8-10-12-27)32(46)22-45-18-17-44(20-28-13-15-39-16-14-28)21-31(45)34(47)43-38(5,6)7/h8-16,24-26,30-33,46H,17-23H2,1-7H3,(H,41,48)(H,42,49)(H,43,47)/t30-,31-,32+,33-/m0/s1
InChIKey
VZZNYJBSHYEULF-SSNHPIBPSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethyl)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

721.39856 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.40584 260.3
[M+Na]+ 744.38778 252.6
[M-H]- 720.39128 264.2
[M+NH4]+ 739.43238 251.9
[M+K]+ 760.36172 251.0
[M+H-H2O]+ 704.39582 249.7
[M+HCOO]- 766.39676 260.0
[M+CH3COO]- 780.41241 286.3
[M+Na-2H]- 742.37323 252.9
[M]+ 721.39801 260.5
[M]- 721.39911 260.5
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.