CID 471502

(2-isopropylthiazol-4-yl)methyl n-[(1s)-1-[[(1s,2r)-1-benzyl-3-[(2s)-2-(tert-butylcarbamoyl)-4-(2-quinolylmethyl)piperazin-1-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C42H57N7O5S
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=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C42H57N7O5S/c1-27(2)37(46-41(53)54-25-32-26-55-40(44-32)28(3)4)39(52)45-34(21-29-13-9-8-10-14-29)36(50)24-49-20-19-48(23-35(49)38(51)47-42(5,6)7)22-31-18-17-30-15-11-12-16-33(30)43-31/h8-18,26-28,34-37,50H,19-25H2,1-7H3,(H,45,52)(H,46,53)(H,47,51)/t34-,35-,36+,37-/m0/s1
InChIKey
FTYVGUAOUOXQRB-FBBJYXRJSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(quinolin-2-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

771.4142 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.42148 268.7
[M+Na]+ 794.40342 261.5
[M-H]- 770.40692 273.3
[M+NH4]+ 789.44802 259.0
[M+K]+ 810.37736 259.6
[M+H-H2O]+ 754.41146 258.1
[M+HCOO]- 816.41240 267.8
[M+CH3COO]- 830.42805 295.5
[M+Na-2H]- 792.38887 263.6
[M]+ 771.41365 270.5
[M]- 771.41475 270.5
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.