General Information of the Compound
| Compound ID |
CP0567214
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-2-methylpropanoyl]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(C)(C)NC(=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)35-56(74(126)110-83(7,8)78(130)109-64(45(3)113)76(128)101-52(28-19-33-95-80(89)90)66(118)100-54(30-31-62(84)115)69(121)99-51(27-18-32-94-79(87)88)67(119)102-55(65(86)117)36-47-21-12-9-13-22-47)103-73(125)60(40-63(85)116)107-71(123)58(38-49-25-16-11-17-26-49)104-70(122)57(37-48-23-14-10-15-24-48)105-72(124)59(39-50-41-93-43-97-50)106-68(120)53(29-20-34-96-81(91)92)108-77(129)82(5,6)111-75(127)61(42-112)98-46(4)114/h41,43-45,47-49,51-61,64,112-113H,9-40,42H2,1-8H3,(H2,84,115)(H2,85,116)(H2,86,117)(H,93,97)(H,98,114)(H,99,121)(H,100,118)(H,101,128)(H,102,119)(H,103,125)(H,104,122)(H,105,124)(H,106,120)(H,107,123)(H,108,129)(H,109,130)(H,110,126)(H,111,127)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t45-,51+,52+,53+,54+,55?,56+,57?,58?,59+,60+,61+,64+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NJERWVQVLOTVON-LGYGTEASSA-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