CID 514019

Chembl378044

Structural Information

Molecular Formula
C38H47N5O5S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)CC3=CN=CC=C3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C38H47N5O5S/c1-28(2)26-43(49(47,48)34-20-18-32(39)19-21-34)33(27-44)17-9-10-23-41-38(46)37(42-35(45)24-29-12-11-22-40-25-29)36(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-16,18-22,25,28,33,36-37,44H,9-10,17,23-24,26-27,39H2,1-2H3,(H,41,46)(H,42,45)/t33-,37-/m0/s1
InChIKey
AYQISFHBSOMDOT-WNOXWKSXSA-N
Compound name
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

222
Patents

685.3298 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.33708 256.6
[M+Na]+ 708.31902 249.7
[M-H]- 684.32252 263.3
[M+NH4]+ 703.36362 250.4
[M+K]+ 724.29296 246.9
[M+H-H2O]+ 668.32706 243.6
[M+HCOO]- 730.32800 265.3
[M+CH3COO]- 744.34365 282.8
[M+Na-2H]- 706.30447 254.3
[M]+ 685.32925 256.8
[M]- 685.33035 256.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.