General Information of the Compound
| Compound ID |
CP0471350
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Formula |
C62H81N15O12
|
||||||||||||||||||
| Molecular Weight |
1228.423
|
||||||||||||||||||
| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=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/C62H81N15O12/c63-42(33-40-22-24-41(78)25-23-40)60(88)76-31-11-20-49(76)59(87)75-48(36-39-17-8-3-9-18-39)57(85)74-47(35-38-15-6-2-7-16-38)56(84)72-45(27-29-52(65)80)61(89)77-32-12-21-50(77)58(86)71-44(26-28-51(64)79)55(83)70-43(19-10-30-69-62(67)68)54(82)73-46(53(66)81)34-37-13-4-1-5-14-37/h1-9,13-18,22-25,42-50,78H,10-12,19-21,26-36,63H2,(H2,64,79)(H2,65,80)(H2,66,81)(H,70,83)(H,71,86)(H,72,84)(H,73,82)(H,74,85)(H,75,87)(H4,67,68,69)/t42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RIAMNAXKRHKRFB-YKPIBRNVSA-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 | |||||||||||||||||||
| 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: PT00983, Kappa-type opioid receptor
Protein ID: PT04406, Neuropeptide FF receptor 1
Protein ID: PT02666, Neuropeptide FF receptor 2