General Information of the Compound
| Compound ID |
CP0463043
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3R)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C71H108N24O14
|
||||||||||||||||||
| Molecular Weight |
1521.799
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C71H108N24O14/c1-3-39(2)57(67(108)89-50(22-13-31-84-71(80)81)68(109)95-32-14-23-55(95)66(107)86-47(58(75)99)19-9-10-28-72)94-61(102)49(21-12-30-83-70(78)79)87-60(101)48(20-11-29-82-69(76)77)88-65(106)54(37-73)93-62(103)51(34-40-15-5-4-6-16-40)91-63(104)52(35-42-38-85-46-18-8-7-17-44(42)46)92-64(105)53(36-56(97)98)90-59(100)45(74)33-41-24-26-43(96)27-25-41/h4-8,15-18,24-27,38-39,45,47-55,57,85,96H,3,9-14,19-23,28-37,72-74H2,1-2H3,(H2,75,99)(H,86,107)(H,87,101)(H,88,106)(H,89,108)(H,90,100)(H,91,104)(H,92,105)(H,93,103)(H,94,102)(H,97,98)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t39-,45-,47-,48-,49-,50-,51-,52+,53+,54-,55-,57-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DKSBAVQKSKSMOJ-LINUJWJFSA-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
Protein ID: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor