General Information of the Compound
| Compound ID |
CP0401517
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-acetamido-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C67H100N18O14
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| Molecular Weight |
1381.649
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C67H100N18O14/c1-6-40(4)57(65(98)83-52(36-74-41(5)86)66(99)85-30-16-23-53(85)64(97)79-46(58(70)91)21-13-14-28-68)84-60(93)47(22-15-29-73-67(71)72)80-63(96)51(34-54(69)88)82-61(94)49(31-39(2)3)81-62(95)50(33-42-17-9-7-10-18-42)78-56(90)38-76-55(89)37-77-59(92)48(32-43-24-26-45(87)27-25-43)75-35-44-19-11-8-12-20-44/h7-12,17-20,24-27,39-40,46-53,57,75,87H,6,13-16,21-23,28-38,68H2,1-5H3,(H2,69,88)(H2,70,91)(H,74,86)(H,76,89)(H,77,92)(H,78,90)(H,79,97)(H,80,96)(H,81,95)(H,82,94)(H,83,98)(H,84,93)(H4,71,72,73)/t40-,46-,47-,48-,49+,50-,51-,52-,53-,57-/m0/s1
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| InChIKey |
JBGJWBFTTFREQQ-BRAJORNXSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor