General Information of the Compound
| Compound ID |
CP0543953
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]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 |
C63H104N22O15
|
||||||||||||||||||
| Molecular Weight |
1409.664
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)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/C63H104N22O15/c1-4-5-17-43(83-60(99)47(31-38-15-7-6-8-16-38)79-51(90)33-74-49(88)32-75-55(94)41(66)30-39-22-24-40(87)25-23-39)56(95)76-34-50(89)77-36(2)53(92)81-46(21-14-29-73-63(70)71)58(97)84-44(19-10-12-27-65)59(98)85-48(35-86)61(100)78-37(3)54(93)82-45(20-13-28-72-62(68)69)57(96)80-42(52(67)91)18-9-11-26-64/h6-8,15-16,22-25,36-37,41-48,86-87H,4-5,9-14,17-21,26-35,64-66H2,1-3H3,(H2,67,91)(H,74,88)(H,75,94)(H,76,95)(H,77,89)(H,78,100)(H,79,90)(H,80,96)(H,81,92)(H,82,93)(H,83,99)(H,84,97)(H,85,98)(H4,68,69,72)(H4,70,71,73)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KXFGWSXROAGJKL-UFEZOMAVSA-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: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor