CID 514016

Chembl205968

Structural Information

Molecular Formula
C37H45N5O5S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=CC=CC=N3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)32-21-19-30(38)20-22-32)31(26-43)17-9-11-24-40-37(45)35(41-36(44)33-18-10-12-23-39-33)34(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-8,10,12-16,18-23,27,31,34-35,43H,9,11,17,24-26,38H2,1-2H3,(H,40,45)(H,41,44)/t31-,35-/m0/s1
InChIKey
PLKVIGSGPBBXJR-ZJJOJAIXSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

671.31415 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.32143 252.9
[M+Na]+ 694.30337 246.6
[M-H]- 670.30687 259.9
[M+NH4]+ 689.34797 247.4
[M+K]+ 710.27731 243.8
[M+H-H2O]+ 654.31141 240.1
[M+HCOO]- 716.31235 262.0
[M+CH3COO]- 730.32800 280.1
[M+Na-2H]- 692.28882 251.1
[M]+ 671.31360 252.9
[M]- 671.31470 252.9
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

patents stripe