General Information of the Compound
| Compound ID |
CP0401711
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| Compound Name |
(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
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| Structure |
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| Formula |
C68H105N23O13
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| Molecular Weight |
1452.736
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C68H105N23O13/c1-3-40(2)56(64(103)88-48(23-14-32-80-68(76)77)65(104)91-33-15-24-52(91)63(102)85-45(57(71)96)20-10-11-29-69)90-60(99)47(22-13-31-79-67(74)75)86-59(98)46(21-12-30-78-66(72)73)87-62(101)51(36-53(70)93)89-61(100)50(35-41-16-6-4-7-17-41)84-55(95)39-82-54(94)38-83-58(97)49(34-42-25-27-44(92)28-26-42)81-37-43-18-8-5-9-19-43/h4-9,16-19,25-28,40,45-52,56,81,92H,3,10-15,20-24,29-39,69H2,1-2H3,(H2,70,93)(H2,71,96)(H,82,94)(H,83,97)(H,84,95)(H,85,102)(H,86,98)(H,87,101)(H,88,103)(H,89,100)(H,90,99)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t40-,45-,46-,47-,48-,49-,50-,51+,52-,56-/m0/s1
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| InChIKey |
ABLBVXXQFFWRTE-GTPRAIOTSA-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: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor