CID 16073547

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

Structural Information

Molecular Formula
C29H43N5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CCCNC2=O)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C29H43N5O5S/c1-20(2)18-33(40(38,39)24-13-11-23(30)12-14-24)19-26(35)25(17-22-9-6-5-7-10-22)32-28(36)27(21(3)4)34-16-8-15-31-29(34)37/h5-7,9-14,20-21,25-27,35H,8,15-19,30H2,1-4H3,(H,31,37)(H,32,36)/t25-,26+,27-/m0/s1
InChIKey
LYVDJLFPHXFYTE-VJGNERBWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.29846 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.30574 229.7
[M+Na]+ 596.28768 224.6
[M-H]- 572.29118 231.8
[M+NH4]+ 591.33228 227.5
[M+K]+ 612.26162 222.4
[M+H-H2O]+ 556.29572 219.5
[M+HCOO]- 618.29666 232.7
[M+CH3COO]- 632.31231 260.9
[M+Na-2H]- 594.27313 224.2
[M]+ 573.29791 226.2
[M]- 573.29901 226.2
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.