CID 5495858

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-[1-[5-(5-methoxy-3-pyridyl)oxazol-2-yl]-1-methyl-ethyl]piperazine-2-carboxamide

Structural Information

Molecular Formula
C42H54N6O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)C(C)(C)C5=NC=C(O5)C6=CC(=CN=C6)OC
InChI
InChI=1S/C42H54N6O6/c1-41(2,3)46-39(52)34-26-48(42(4,5)40-44-24-36(54-40)30-20-32(53-6)23-43-22-30)17-16-47(34)25-31(49)19-29(18-27-12-8-7-9-13-27)38(51)45-37-33-15-11-10-14-28(33)21-35(37)50/h7-15,20,22-24,29,31,34-35,37,49-50H,16-19,21,25-26H2,1-6H3,(H,45,51)(H,46,52)/t29-,31+,34+,35-,37+/m1/s1
InChIKey
OXNSHOLTYGLLQC-ORAQSMCHSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[2-[5-(5-methoxypyridin-3-yl)-1,3-oxazol-2-yl]propan-2-yl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.41046 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.41774 265.0
[M+Na]+ 761.39968 259.6
[M-H]- 737.40318 273.6
[M+NH4]+ 756.44428 256.1
[M+K]+ 777.37362 258.4
[M+H-H2O]+ 721.40772 254.0
[M+HCOO]- 783.40866 266.1
[M+CH3COO]- 797.42431 287.3
[M+Na-2H]- 759.38513 258.9
[M]+ 738.40991 263.8
[M]- 738.41101 263.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.