CID 16073565

(2s)-n-[(1s,2r)-3-[(3-amino-4-chloro-phenyl)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
C35H47ClN6O6S2
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)Cl)N)O
InChI
InChI=1S/C35H47ClN6O6S2/c1-6-31-38-25(21-49-31)19-42-32(44)14-15-41(35(42)46)33(23(4)5)34(45)39-29(16-24-10-8-7-9-11-24)30(43)20-40(18-22(2)3)50(47,48)26-12-13-27(36)28(37)17-26/h7-13,17,21-23,29-30,33,43H,6,14-16,18-20,37H2,1-5H3,(H,39,45)/t29-,30+,33-/m0/s1
InChIKey
GVBPMQDRPVWESE-VATRQPNGSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)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

746.2687 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.27598 259.2
[M+Na]+ 769.25792 255.7
[M-H]- 745.26142 265.4
[M+NH4]+ 764.30252 253.2
[M+K]+ 785.23186 252.2
[M+H-H2O]+ 729.26596 251.3
[M+HCOO]- 791.26690 254.0
[M+CH3COO]- 805.28255 289.5
[M+Na-2H]- 767.24337 252.6
[M]+ 746.26815 264.3
[M]- 746.26925 264.3
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.