General Information of the Compound
| Compound ID |
CP0544072
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C70H110N22O16
|
||||||||||||||||||
| Molecular Weight |
1515.788
|
||||||||||||||||||
| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C70H110N22O16/c1-37-26-44(94)27-38(2)46(37)31-48(73)62(102)82-33-56(96)81-34-58(98)86-53(30-43-16-8-7-9-17-43)67(107)91-54(32-47-39(3)28-45(95)29-40(47)4)63(103)83-35-57(97)84-41(5)60(100)88-52(21-15-25-80-70(77)78)65(105)90-50(19-11-13-23-72)66(106)92-55(36-93)68(108)85-42(6)61(101)89-51(20-14-24-79-69(75)76)64(104)87-49(59(74)99)18-10-12-22-71/h7-9,16-17,26-29,41-42,48-55,93-95H,10-15,18-25,30-36,71-73H2,1-6H3,(H2,74,99)(H,81,96)(H,82,102)(H,83,103)(H,84,97)(H,85,108)(H,86,98)(H,87,104)(H,88,100)(H,89,101)(H,90,105)(H,91,107)(H,92,106)(H4,75,76,79)(H4,77,78,80)/t41-,42-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JRICIAQONPNSBW-SHNWFWOJSA-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
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor