General Information of the Compound
| Compound ID |
CP0486850
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-N-methylhexanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C53H66F6N10O6
|
||||||||||||||||||
| Molecular Weight |
1053.163
|
||||||||||||||||||
| Canonical SMILES |
CN([C@@H]1CCN(C[C@@H]1c1ccccc1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C53H66F6N10O6/c1-31-23-38(70)24-32(2)39(31)29-41(61)46(71)65-42(18-12-21-64-51(62)63)47(72)67-44(25-33-13-6-4-7-14-33)48(73)66-43(17-10-11-20-60)50(75)68(3)45-19-22-69(30-40(45)34-15-8-5-9-16-34)49(74)35-26-36(52(54,55)56)28-37(27-35)53(57,58)59/h4-9,13-16,23-24,26-28,40-45,70H,10-12,17-22,25,29-30,60-61H2,1-3H3,(H,65,71)(H,66,73)(H,67,72)(H4,62,63,64)/t40-,41+,42-,43+,44+,45-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JHGJAAPNOIHGDJ-XGUPMAOUSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound