CID 5495602

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[(4-hydroxy-2,6-dimethyl-phenyl)methylamino]-5-oxo-pentyl]-n-tert-butyl-4-(1-pyrimidin-2-ylindolin-5-yl)sulfonyl-piperazine-2-carboxamide

Structural Information

Molecular Formula
C42H53N7O6S
SMILES
CC1=CC(=CC(=C1CNC(=O)[C@H](CC2=CC=CC=C2)C[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)S(=O)(=O)C4=CC5=C(C=C4)N(CC5)C6=NC=CC=N6)O)C)O
InChI
InChI=1S/C42H53N7O6S/c1-28-20-33(50)21-29(2)36(28)25-45-39(52)32(22-30-10-7-6-8-11-30)23-34(51)26-47-18-19-48(27-38(47)40(53)46-42(3,4)5)56(54,55)35-12-13-37-31(24-35)14-17-49(37)41-43-15-9-16-44-41/h6-13,15-16,20-21,24,32,34,38,50-51H,14,17-19,22-23,25-27H2,1-5H3,(H,45,52)(H,46,53)/t32-,34+,38+/m1/s1
InChIKey
UPTRZAHECQTLFN-JGNCCGPDSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[(4-hydroxy-2,6-dimethylphenyl)methylamino]-5-oxopentyl]-N-tert-butyl-4-[(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)sulfonyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

783.3778 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.38508 269.9
[M+Na]+ 806.36702 265.6
[M-H]- 782.37052 275.5
[M+NH4]+ 801.41162 257.9
[M+K]+ 822.34096 261.5
[M+H-H2O]+ 766.37506 258.5
[M+HCOO]- 828.37600 265.9
[M+CH3COO]- 842.39165 292.6
[M+Na-2H]- 804.35247 266.5
[M]+ 783.37725 269.0
[M]- 783.37835 269.0
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.