CID 5495857

(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-chloro-3-pyridyl)oxazol-2-yl]-1-methyl-ethyl]piperazine-2-carboxamide

Structural Information

Molecular Formula
C41H51ClN6O5
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)Cl
InChI
InChI=1S/C41H51ClN6O5/c1-40(2,3)46-38(52)33-25-48(41(4,5)39-44-23-35(53-39)29-18-30(42)22-43-21-29)16-15-47(33)24-31(49)19-28(17-26-11-7-6-8-12-26)37(51)45-36-32-14-10-9-13-27(32)20-34(36)50/h6-14,18,21-23,28,31,33-34,36,49-50H,15-17,19-20,24-25H2,1-5H3,(H,45,51)(H,46,52)/t28-,31+,33+,34-,36+/m1/s1
InChIKey
SAAWRNHGBUOUAU-OYKCUBQNSA-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-chloropyridin-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

742.36096 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.36824 266.9
[M+Na]+ 765.35018 263.2
[M-H]- 741.35368 275.6
[M+NH4]+ 760.39478 259.0
[M+K]+ 781.32412 260.1
[M+H-H2O]+ 725.35822 255.7
[M+HCOO]- 787.35916 263.9
[M+CH3COO]- 801.37481 285.2
[M+Na-2H]- 763.33563 260.0
[M]+ 742.36041 266.9
[M]- 742.36151 266.9
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.