General Information of the Compound
| Compound ID |
CP0462201
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C83H144N28O19
|
||||||||||||||||||
| Molecular Weight |
1838.242
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(CC1CCCCC1)NC(=O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC1CCCCC1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C83H144N28O19/c1-44(2)35-57(76(127)110-83(6,7)79(130)109-65(46(4)113)77(128)102-54(29-20-34-96-82(91)92)68(119)101-55(30-31-63(84)115)71(122)100-53(28-19-33-95-81(89)90)69(120)103-56(66(86)117)36-48-21-12-9-13-22-48)104-75(126)61(40-64(85)116)108-73(124)59(38-50-25-16-11-17-26-50)105-72(123)58(37-49-23-14-10-15-24-49)106-74(125)60(39-51-41-93-43-97-51)107-70(121)52(27-18-32-94-80(87)88)99-67(118)45(3)111(8)78(129)62(42-112)98-47(5)114/h41,43-46,48-50,52-62,65,112-113H,9-40,42H2,1-8H3,(H2,84,115)(H2,85,116)(H2,86,117)(H,93,97)(H,98,114)(H,99,118)(H,100,122)(H,101,119)(H,102,128)(H,103,120)(H,104,126)(H,105,123)(H,106,125)(H,107,121)(H,108,124)(H,109,130)(H,110,127)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t45-,46+,52-,53-,54-,55-,56?,57-,58?,59?,60-,61-,62-,65-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XWRUUTNWJFLIIN-GBBSSUJGSA-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