CID 45271874

Chembl539203

Structural Information

Molecular Formula
C38H56N6O6
SMILES
CCCN(C(=O)C1=CC=CC=C1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN4C(=O)C5CCC(C5)C4=O)C(C)(C)C
InChI
InChI=1S/C38H56N6O6/c1-10-18-44(33(48)22-14-12-11-13-15-22)41-30(45)28-27-25(38(27,8)9)20-42(28)34(49)29(37(5,6)7)40-35(50)39-26(36(2,3)4)21-43-31(46)23-16-17-24(19-23)32(43)47/h11-15,23-29H,10,16-21H2,1-9H3,(H,41,45)(H2,39,40,50)/t23?,24?,25-,26+,27-,28-,29+/m0/s1
InChIKey
BDBPTLLQRDIVHP-YKMQXRHZSA-N
Compound name
1-[(2S)-1-[(1R,2S,5S)-2-[[benzoyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.42615 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.43343 252.8
[M+Na]+ 715.41537 250.0
[M-H]- 691.41887 258.6
[M+NH4]+ 710.45997 251.9
[M+K]+ 731.38931 248.6
[M+H-H2O]+ 675.42341 250.9
[M+HCOO]- 737.42435 257.2
[M+CH3COO]- 751.44000 291.2
[M+Na-2H]- 713.40082 259.0
[M]+ 692.42560 257.3
[M]- 692.42670 257.3
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.