CID 514018

Chembl379751

Structural Information

Molecular Formula
C36H45N5O5S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=CC=CN3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C36H45N5O5S/c1-26(2)24-41(47(45,46)31-20-18-29(37)19-21-31)30(25-42)16-9-10-22-39-36(44)34(40-35(43)32-17-11-23-38-32)33(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-8,11-15,17-21,23,26,30,33-34,38,42H,9-10,16,22,24-25,37H2,1-2H3,(H,39,44)(H,40,43)/t30-,34-/m0/s1
InChIKey
SMDTWGSHOCRZCU-NHZFLZHXSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

659.31415 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.32143 250.3
[M+Na]+ 682.30337 243.9
[M-H]- 658.30687 257.2
[M+NH4]+ 677.34797 246.8
[M+K]+ 698.27731 241.2
[M+H-H2O]+ 642.31141 239.3
[M+HCOO]- 704.31235 259.4
[M+CH3COO]- 718.32800 275.3
[M+Na-2H]- 680.28882 246.3
[M]+ 659.31360 249.6
[M]- 659.31470 249.6
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

patents stripe