General Information of the Compound
| Compound ID |
CP0087116
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide
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| Structure |
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| Formula |
C59H79N11O10
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| Molecular Weight |
1102.348
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C59H79N11O10/c1-37(2)52(58(79)63-35-49(61)72)68-59(80)53(38(3)4)67-56(77)47(65-57(78)48(34-41-17-11-7-12-18-41)66-54(75)39(5)64-55(76)46(60)33-42-21-23-45(71)24-22-42)25-26-50(73)62-36-51(74)70(43-19-13-8-14-20-43)44-28-31-69(32-29-44)30-27-40-15-9-6-10-16-40/h6-24,37-39,44,46-48,52-53,71H,25-36,60H2,1-5H3,(H2,61,72)(H,62,73)(H,63,79)(H,64,76)(H,65,78)(H,66,75)(H,67,77)(H,68,80)/t39-,46+,47+,48+,52+,53+/m1/s1
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| InChIKey |
ONBTXPSIQFFZPI-FBYZWIEBSA-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: PT01549, Mu-type opioid receptor