CID 45271876

Chembl552729

Structural Information

Molecular Formula
C41H62N8O6S
SMILES
CCCN(C(=O)N[C@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C4CCCCC4)NC(=O)N[C@H](CN(C)S(=O)(=O)C5=CN=CC=C5)C(C)(C)C
InChI
InChI=1S/C41H62N8O6S/c1-9-23-49(39(53)43-27(2)28-17-12-10-13-18-28)46-36(50)35-33-31(41(33,6)7)25-48(35)37(51)34(29-19-14-11-15-20-29)45-38(52)44-32(40(3,4)5)26-47(8)56(54,55)30-21-16-22-42-24-30/h10,12-13,16-18,21-22,24,27,29,31-35H,9,11,14-15,19-20,23,25-26H2,1-8H3,(H,43,53)(H,46,50)(H2,44,45,52)/t27-,31+,32-,33+,34+,35+/m1/s1
InChIKey
KGAPRWZPVPYFBG-OCXFKIBLSA-N
Compound name
1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.4513 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.45858 251.9
[M+Na]+ 817.44052 260.1
[M-H]- 793.44402 255.0
[M+NH4]+ 812.48512 256.7
[M+K]+ 833.41446 249.7
[M+H-H2O]+ 777.44856 228.9
[M+HCOO]- 839.44950 257.7
[M+CH3COO]- 853.46515 307.7
[M+Na-2H]- 815.42597 280.6
[M]+ 794.45075 292.2
[M]- 794.45185 292.2
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.