CID 11467858

Anilide inhibitor 3h

Structural Information

Molecular Formula
C31H36ClN5O6S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)[C@H](C(C)C)NC(=O)C3=CC=CS3
InChI
InChI=1S/C31H36ClN5O6S/c1-18(2)15-24(35-31(41)27(19(3)4)36-30(40)26-11-8-14-44-26)28(38)34-25(16-20-9-6-5-7-10-20)29(39)33-23-13-12-21(37(42)43)17-22(23)32/h5-14,17-19,24-25,27H,15-16H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)/t24-,25-,27-/m0/s1
InChIKey
BOBHTKXBEGQHHJ-KLJDGLGGSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.20746 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.21474 249.5
[M+Na]+ 664.19668 242.7
[M-H]- 640.20018 256.4
[M+NH4]+ 659.24128 249.2
[M+K]+ 680.17062 237.1
[M+H-H2O]+ 624.20472 244.9
[M+HCOO]- 686.20566 257.9
[M+CH3COO]- 700.22131 266.1
[M+Na-2H]- 662.18213 243.6
[M]+ 641.20691 250.5
[M]- 641.20801 250.5
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.