CID 16073568

(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-oxo-imidazol-1-yl]-3-methyl-butanamide

Structural Information

Molecular Formula
C34H45ClN6O5S2
SMILES
CCC1=NC(=CS1)CN2C=CN(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/C34H45ClN6O5S2/c1-6-31-37-25(21-47-31)19-39-14-15-41(34(39)44)32(23(4)5)33(43)38-29(16-24-10-8-7-9-11-24)30(42)20-40(18-22(2)3)48(45,46)26-12-13-27(35)28(36)17-26/h7-15,17,21-23,29-30,32,42H,6,16,18-20,36H2,1-5H3,(H,38,43)/t29-,30+,32-/m0/s1
InChIKey
QXFRZTHOVWOBQH-WTGSTYHVSA-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-oxoimidazol-1-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.2581 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.26538 260.1
[M+Na]+ 739.24732 260.3
[M-H]- 715.25082 269.3
[M+NH4]+ 734.29192 257.9
[M+K]+ 755.22126 256.4
[M+H-H2O]+ 699.25536 252.5
[M+HCOO]- 761.25630 261.1
[M+CH3COO]- 775.27195 281.5
[M+Na-2H]- 737.23277 253.5
[M]+ 716.25755 269.9
[M]- 716.25865 269.9
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.