CID 16073561

(2s)-n-[(1s,2r)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-[3-[(2-ethylthiazol-4-yl)methyl]-2,4-dioxo-hexahydropyrimidin-1-yl]-3-methyl-butanamide

Structural Information

Molecular Formula
C35H48N6O6S2
SMILES
CCC1=NC(=CS1)CN2C(=O)CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)N)O
InChI
InChI=1S/C35H48N6O6S2/c1-6-31-37-27(22-48-31)20-41-32(43)16-17-40(35(41)45)33(24(4)5)34(44)38-29(18-25-10-8-7-9-11-25)30(42)21-39(19-23(2)3)49(46,47)28-14-12-26(36)13-15-28/h7-15,22-24,29-30,33,42H,6,16-21,36H2,1-5H3,(H,38,44)/t29-,30+,33-/m0/s1
InChIKey
NXKJBZKUSSNMAJ-VATRQPNGSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.3077 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.31498 256.2
[M+Na]+ 735.29692 251.5
[M-H]- 711.30042 261.6
[M+NH4]+ 730.34152 250.1
[M+K]+ 751.27086 248.5
[M+H-H2O]+ 695.30496 247.0
[M+HCOO]- 757.30590 254.9
[M+CH3COO]- 771.32155 285.4
[M+Na-2H]- 733.28237 249.9
[M]+ 712.30715 258.2
[M]- 712.30825 258.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.