CID 497559

Ns3 protease inhibitor, 5

Structural Information

Molecular Formula
C31H40N4O8S
SMILES
CC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C31H40N4O8S/c1-18(36)32-27(21-8-3-2-4-9-21)30(41)33-23(13-14-26(37)38)28(39)34-24(29(40)35-25(17-44)31(42)43)16-19-11-12-20-7-5-6-10-22(20)15-19/h5-7,10-12,15,21,23-25,27,44H,2-4,8-9,13-14,16-17H2,1H3,(H,32,36)(H,33,41)(H,34,39)(H,35,40)(H,37,38)(H,42,43)/t23-,24-,25-,27-/m0/s1
InChIKey
GLAMJZGGPDQAJB-XLXZRNDBSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

628.2567 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.26398 238.0
[M+Na]+ 651.24592 228.3
[M-H]- 627.24942 237.4
[M+NH4]+ 646.29052 235.4
[M+K]+ 667.21986 229.5
[M+H-H2O]+ 611.25396 229.2
[M+HCOO]- 673.25490 240.5
[M+CH3COO]- 687.27055 271.6
[M+Na-2H]- 649.23137 231.3
[M]+ 628.25615 234.9
[M]- 628.25725 234.9
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.