CID 465748

(2r)-n-[(1s)-1-[(2r,3s)-3-[2-[(1-isopropyl-2-methyl-propyl)amino]-2-oxo-ethyl]oxiran-2-yl]-2-phenyl-ethyl]-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methyl-3-methylsulfonyl-butanamide

Structural Information

Molecular Formula
C36H48N4O7S
SMILES
CC(C)C(C(C)C)NC(=O)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C36H48N4O7S/c1-22(2)32(23(3)4)39-30(41)19-29-33(47-29)27(18-24-12-9-8-10-13-24)38-35(43)34(36(5,6)48(7,44)45)40-31(42)21-46-28-15-11-14-25-20-37-17-16-26(25)28/h8-17,20,22-23,27,29,32-34H,18-19,21H2,1-7H3,(H,38,43)(H,39,41)(H,40,42)/t27-,29-,33+,34+/m0/s1
InChIKey
IUNRSJARLLDSCQ-NKHTYZJPSA-N
Compound name
(2R)-N-[(1S)-1-[(2R,3S)-3-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methyl-3-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.32434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.33162 244.3
[M+Na]+ 703.31356 240.7
[M-H]- 679.31706 250.7
[M+NH4]+ 698.35816 236.0
[M+K]+ 719.28750 240.2
[M+H-H2O]+ 663.32160 236.0
[M+HCOO]- 725.32254 249.2
[M+CH3COO]- 739.33819 281.6
[M+Na-2H]- 701.29901 243.6
[M]+ 680.32379 253.1
[M]- 680.32489 253.1
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.