CID 5495856

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

Structural Information

Molecular Formula
C41H52N6O5
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=CN=CC=C6
InChI
InChI=1S/C41H52N6O5/c1-40(2,3)45-38(51)33-26-47(41(4,5)39-43-24-35(52-39)29-15-11-17-42-23-29)19-18-46(33)25-31(48)21-30(20-27-12-7-6-8-13-27)37(50)44-36-32-16-10-9-14-28(32)22-34(36)49/h6-17,23-24,30-31,33-34,36,48-49H,18-22,25-26H2,1-5H3,(H,44,50)(H,45,51)/t30-,31+,33+,34-,36+/m1/s1
InChIKey
LVHIHLBVAXBSME-DCGJKTOASA-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-pyridin-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

708.3999 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.40718 258.5
[M+Na]+ 731.38912 253.2
[M-H]- 707.39262 266.8
[M+NH4]+ 726.43372 250.6
[M+K]+ 747.36306 250.9
[M+H-H2O]+ 691.39716 247.3
[M+HCOO]- 753.39810 259.8
[M+CH3COO]- 767.41375 281.1
[M+Na-2H]- 729.37457 252.8
[M]+ 708.39935 255.3
[M]- 708.40045 255.3
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.