CID 471495

Chembl324795

Structural Information

Molecular Formula
C39H56N6O5S
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=CC=C4)O
InChI
InChI=1S/C39H56N6O5S/c1-26(2)34(42-38(49)50-24-30-25-51-37(40-30)27(3)4)36(48)41-31(20-28-14-10-8-11-15-28)33(46)23-45-19-18-44(21-29-16-12-9-13-17-29)22-32(45)35(47)43-39(5,6)7/h8-17,25-27,31-34,46H,18-24H2,1-7H3,(H,41,48)(H,42,49)(H,43,47)/t31-,32-,33+,34-/m0/s1
InChIKey
QTLGIAJNRMCFSI-HVRNLMOBSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-benzyl-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

720.4033 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.41058 263.3
[M+Na]+ 743.39252 255.0
[M-H]- 719.39602 267.8
[M+NH4]+ 738.43712 256.0
[M+K]+ 759.36646 253.5
[M+H-H2O]+ 703.40056 252.7
[M+HCOO]- 765.40150 263.7
[M+CH3COO]- 779.41715 286.7
[M+Na-2H]- 741.37797 254.8
[M]+ 720.40275 263.3
[M]- 720.40385 263.3
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.