General Information of the Compound
| Compound ID |
CP0087117
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]pentanediamide
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| Structure |
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| Formula |
C64H88ClN11O10
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| Molecular Weight |
1206.928
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
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| InChI |
InChI=1S/C64H88ClN11O10/c1-39(2)32-53(59(67)81)73-62(84)52(22-23-56(78)68-28-24-58(80)76(47-16-12-9-13-17-47)48-26-30-75(31-27-48)29-25-44-14-10-8-11-15-44)72-63(85)54(33-40(3)4)74-64(86)55(36-45-18-20-46(65)21-19-45)71-57(79)38-69-60(82)43(7)70-61(83)51(66)37-50-41(5)34-49(77)35-42(50)6/h8-21,34-35,39-40,43,48,51-55,77H,22-33,36-38,66H2,1-7H3,(H2,67,81)(H,68,78)(H,69,82)(H,70,83)(H,71,79)(H,72,85)(H,73,84)(H,74,86)/t43-,51+,52+,53+,54-,55+/m1/s1
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| InChIKey |
QOAOLJDIUMCTMF-FTNIFCOMSA-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