General Information of the Compound
| Compound ID |
CP0960934
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3,15-diisobutyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C57H89N15O12
|
||||||||||||||||||
| Molecular Weight |
1176.432
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C57H89N15O12/c1-6-7-17-37(58)53(80)70-23-12-19-44(70)51(78)66-39(26-33(2)3)48(75)65-40(29-36-30-61-32-63-36)49(76)69-43(31-73)50(77)64-38(18-11-22-62-57(59)60)47(74)67-41(27-34(4)5)54(81)71-24-13-20-45(71)52(79)68-42(28-35-15-9-8-10-16-35)55(82)72-25-14-21-46(72)56(83)84/h8-10,15-16,30,32-34,37-46,73H,6-7,11-14,17-29,31,58H2,1-5H3,(H,61,63)(H,64,77)(H,65,75)(H,66,78)(H,67,74)(H,68,79)(H,69,76)(H,83,84)(H4,59,60,62)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OYWRICWJRUUAOI-AGVBWZICSA-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 | |||||||||||||||||||
| 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