General Information of the Compound
| Compound ID |
CP0377638
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[2-(benzylamino)acetyl]amino]acetyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C79H129FN28O21
|
||||||||||||||||||
| Molecular Weight |
1826.074
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C79H129FN28O21/c1-41(2)32-54(73(125)97-44(5)68(120)105-56(34-59(84)112)74(126)100-49(65(85)117)26-27-58(83)111)106-71(123)50(18-10-12-28-81)103-70(122)53(21-15-31-92-79(88)89)102-67(119)43(4)98-76(128)57(40-109)107-72(124)51(19-11-13-29-82)104-69(121)52(20-14-30-91-78(86)87)101-66(118)42(3)96-62(115)39-95-77(129)64(45(6)110)108-75(127)55(33-46-22-24-48(80)25-23-46)99-63(116)38-94-61(114)37-93-60(113)36-90-35-47-16-8-7-9-17-47/h7-9,16-17,22-25,41-45,49-57,64,90,109-110H,10-15,18-21,26-40,81-82H2,1-6H3,(H2,83,111)(H2,84,112)(H2,85,117)(H,93,113)(H,94,114)(H,95,129)(H,96,115)(H,97,125)(H,98,128)(H,99,116)(H,100,126)(H,101,118)(H,102,119)(H,103,122)(H,104,121)(H,105,120)(H,106,123)(H,107,124)(H,108,127)(H4,86,87,91)(H4,88,89,92)/t42-,43-,44-,45+,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WDYPXARJCWSHOK-VCHJKMGOSA-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