General Information of the Compound
| Compound ID |
CP0413770
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| Compound Name |
(2S)-1-[(2S)-2-(2-aminodecanoylamino)-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C66H89N11O10S
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| Molecular Weight |
1228.572
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| Canonical SMILES |
CCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
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| InChI |
InChI=1S/C66H89N11O10S/c1-5-6-7-8-9-16-25-49(67)60(81)76-56(38-45-28-30-47(78)31-29-45)66(87)77-33-19-27-57(77)65(86)75-55(39-46-40-69-50-26-18-17-24-48(46)50)64(85)74-54(37-44-22-14-11-15-23-44)63(84)73-53(36-43-20-12-10-13-21-43)61(82)70-41-58(79)71-52(35-42(2)3)62(83)72-51(59(68)80)32-34-88-4/h10-15,17-18,20-24,26,28-31,40,42,49,51-57,69,78H,5-9,16,19,25,27,32-39,41,67H2,1-4H3,(H2,68,80)(H,70,82)(H,71,79)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,76,81)/t49?,51-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
YTDCVRAXKQUSGQ-MHFGADCHSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor