CID 471513

(2-isopropylthiazol-4-yl)methyl n-[(1s)-1-[[(1s,2r)-3-[(2s)-4-(2,3,3a,4,5,6,7,7a-octahydrobenzofuran-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-1-benzyl-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C40H62N6O6S
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)C4CCCC5C4CCO5)O
InChI
InChI=1S/C40H62N6O6S/c1-25(2)35(43-39(50)52-23-28-24-53-38(41-28)26(3)4)37(49)42-30(20-27-12-9-8-10-13-27)33(47)22-46-18-17-45(21-32(46)36(48)44-40(5,6)7)31-14-11-15-34-29(31)16-19-51-34/h8-10,12-13,24-26,29-35,47H,11,14-23H2,1-7H3,(H,42,49)(H,43,50)(H,44,48)/t29?,30-,31?,32-,33+,34?,35-/m0/s1
InChIKey
WYBKVYZATGMQHO-WXOXBXMZSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-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

754.4451 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.45238 266.6
[M+Na]+ 777.43432 255.8
[M-H]- 753.43782 271.7
[M+NH4]+ 772.47892 259.4
[M+K]+ 793.40826 257.6
[M+H-H2O]+ 737.44236 259.3
[M+HCOO]- 799.44330 261.3
[M+CH3COO]- 813.45895 292.9
[M+Na-2H]- 775.41977 283.3
[M]+ 754.44455 264.2
[M]- 754.44565 264.2
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.