CID 16073569

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

Structural Information

Molecular Formula
C35H47N5O7S2
SMILES
CC1=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)OC)O
InChI
InChI=1S/C35H47N5O7S2/c1-23(2)19-38(49(45,46)29-14-12-28(47-6)13-15-29)21-31(41)30(18-26-10-8-7-9-11-26)37-34(43)33(24(3)4)39-17-16-32(42)40(35(39)44)20-27-22-48-25(5)36-27/h7-15,22-24,30-31,33,41H,16-21H2,1-6H3,(H,37,43)/t30-,31+,33-/m0/s1
InChIKey
XXFIHHAHFBBJKR-PZWMIYICSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

713.2917 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.29898 256.5
[M+Na]+ 736.28092 252.2
[M-H]- 712.28442 262.4
[M+NH4]+ 731.32552 250.7
[M+K]+ 752.25486 250.1
[M+H-H2O]+ 696.28896 247.3
[M+HCOO]- 758.28990 255.0
[M+CH3COO]- 772.30555 282.5
[M+Na-2H]- 734.26637 250.1
[M]+ 713.29115 261.3
[M]- 713.29225 261.3
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.