CID 5479521

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-(2,5-dimethylthiazol-4-yl)sulfonyl-piperazine-2-carboxamide

Structural Information

Molecular Formula
C35H47N5O6S2
SMILES
CC1=C(N=C(S1)C)S(=O)(=O)N2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C35H47N5O6S2/c1-22-34(36-23(2)47-22)48(45,46)40-16-15-39(29(21-40)33(44)38-35(3,4)5)20-27(41)18-26(17-24-11-7-6-8-12-24)32(43)37-31-28-14-10-9-13-25(28)19-30(31)42/h6-14,26-27,29-31,41-42H,15-21H2,1-5H3,(H,37,43)(H,38,44)/t26-,27+,29+,30-,31+/m1/s1
InChIKey
AZMMWXVEVKAJAZ-VGWIIAMSSA-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-dimethyl-1,3-thiazol-4-yl)sulfonyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.29675 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.30403 254.2
[M+Na]+ 720.28597 251.7
[M-H]- 696.28947 259.4
[M+NH4]+ 715.33057 251.7
[M+K]+ 736.25991 248.3
[M+H-H2O]+ 680.29401 248.5
[M+HCOO]- 742.29495 250.7
[M+CH3COO]- 756.31060 273.8
[M+Na-2H]- 718.27142 250.4
[M]+ 697.29620 255.7
[M]- 697.29730 255.7
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.