General Information of the Compound
| Compound ID |
CP0471791
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C83H141N25O20
|
||||||||||||||||||
| Molecular Weight |
1809.196
|
||||||||||||||||||
| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)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)N[C@@H](CC1CCCCC1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C83H141N25O20/c1-10-83(9,107-74(124)61-40-50(112)43-108(61)76(126)60(44-109)95-46(3)111)78(128)104-57(39-49-30-35-92-36-31-49)70(120)101-56(38-48-23-15-12-16-24-48)69(119)103-59(42-81(4,5)6)72(122)102-58(41-63(86)114)71(121)97-53(25-17-18-32-84)73(123)106-82(7,8)77(127)105-64(45(2)110)75(125)99-52(27-20-34-94-80(90)91)66(116)98-54(28-29-62(85)113)68(118)96-51(26-19-33-93-79(88)89)67(117)100-55(65(87)115)37-47-21-13-11-14-22-47/h30-31,35-36,45,47-48,50-61,64,109-110,112H,10-29,32-34,37-44,84H2,1-9H3,(H2,85,113)(H2,86,114)(H2,87,115)(H,95,111)(H,96,118)(H,97,121)(H,98,116)(H,99,125)(H,100,117)(H,101,120)(H,102,122)(H,103,119)(H,104,128)(H,105,127)(H,106,123)(H,107,124)(H4,88,89,93)(H4,90,91,94)/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,64+,83+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JFGLFJHIPBNKIL-WBBJNINESA-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