General Information of the Compound
| Compound ID |
CP0471796
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-4-hydroxy-1-[(2S)-3-hydroxy-2-(1H-imidazole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]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 |
C82H135N27O20
|
||||||||||||||||||
| Molecular Weight |
1819.151
|
||||||||||||||||||
| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(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/C82H135N27O20/c1-8-82(7,108-72(124)59-38-48(112)41-109(59)74(126)58(42-110)102-69(121)57-40-92-43-95-57)77(129)104-54(37-47-28-33-91-34-29-47)67(119)101-55(36-46-21-13-10-14-22-46)71(123)107-80(3,4)75(127)103-56(39-61(85)114)68(120)97-51(23-15-16-30-83)70(122)106-81(5,6)76(128)105-62(44(2)111)73(125)99-50(25-18-32-94-79(89)90)64(116)98-52(26-27-60(84)113)66(118)96-49(24-17-31-93-78(87)88)65(117)100-53(63(86)115)35-45-19-11-9-12-20-45/h28-29,33-34,40,43-46,48-56,58-59,62,110-112H,8-27,30-32,35-39,41-42,83H2,1-7H3,(H2,84,113)(H2,85,114)(H2,86,115)(H,92,95)(H,96,118)(H,97,120)(H,98,116)(H,99,125)(H,100,117)(H,101,119)(H,102,121)(H,103,127)(H,104,129)(H,105,128)(H,106,122)(H,107,123)(H,108,124)(H4,87,88,93)(H4,89,90,94)/t44-,48+,49+,50+,51+,52+,53+,54+,55+,56+,58+,59-,62+,82+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WHFZNRRLHSYLOY-JISOWVRPSA-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