General Information of the Compound
| Compound ID |
CP0576782
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-6-amino-N-[5-[[5-[[5-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C68H109N17O14
|
||||||||||||||||||
| Molecular Weight |
1388.725
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C68H109N17O14/c1-41(2)34-53(61(72)92)84-67(98)54(35-42(3)4)82-60(91)40-78-62(93)43(5)79-63(94)44(6)80-66(97)52(21-17-30-70)81-59(90)39-77-58(89)24-11-15-32-74-56(87)22-10-14-31-73-57(88)23-12-16-33-75-65(96)51(20-9-13-29-69)83-68(99)55(36-45-25-27-47(86)28-26-45)85-64(95)49(71)37-46-38-76-50-19-8-7-18-48(46)50/h7-8,18-19,25-28,38,41-44,49,51-55,76,86H,9-17,20-24,29-37,39-40,69-71H2,1-6H3,(H2,72,92)(H,73,88)(H,74,87)(H,75,96)(H,77,89)(H,78,93)(H,79,94)(H,80,97)(H,81,90)(H,82,91)(H,83,99)(H,84,98)(H,85,95)/t43-,44-,49-,51-,52-,53-,54-,55-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JNAQFODEBCMESQ-CWACUWPGSA-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 | |||||||||||||||||||
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