General Information of the Compound
| Compound ID |
CP0484873
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| Compound Name |
(2S)-1-[(2S)-2-(2-aminodecanoylamino)-3-(4-hydroxyphenyl)propanoyl]-N-[(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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C57H80N10O9S
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| Molecular Weight |
1081.395
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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)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
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| InChI |
InChI=1S/C57H80N10O9S/c1-5-6-7-8-9-13-20-42(58)52(71)66-48(32-38-23-25-40(68)26-24-38)57(76)67-28-16-22-49(67)56(75)65-47(33-39-34-60-43-21-15-14-19-41(39)43)55(74)64-46(31-37-17-11-10-12-18-37)53(72)61-35-50(69)62-45(30-36(2)3)54(73)63-44(51(59)70)27-29-77-4/h10-12,14-15,17-19,21,23-26,34,36,42,44-49,60,68H,5-9,13,16,20,22,27-33,35,58H2,1-4H3,(H2,59,70)(H,61,72)(H,62,69)(H,63,73)(H,64,74)(H,65,75)(H,66,71)/t42?,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
QTUXVJPACUPCQG-HUZBEKFVSA-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