General Information of the Compound
| Compound ID |
CP0444655
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
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| Formula |
C69H114N20O14
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| Molecular Weight |
1447.797
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C69H114N20O14/c1-7-42(6)57(65(100)84-49(23-16-32-78-69(75)76)66(101)89-33-17-24-54(89)64(99)83-47(20-11-13-29-70)59(94)86-52(35-41(4)5)62(97)85-50(67(102)103)21-12-14-30-71)88-60(95)48(22-15-31-77-68(73)74)82-61(96)51(34-40(2)3)87-63(98)53(37-43-18-9-8-10-19-43)81-56(92)39-79-55(91)38-80-58(93)46(72)36-44-25-27-45(90)28-26-44/h8-10,18-19,25-28,40-42,46-54,57,90H,7,11-17,20-24,29-39,70-72H2,1-6H3,(H,79,91)(H,80,93)(H,81,92)(H,82,96)(H,83,99)(H,84,100)(H,85,97)(H,86,94)(H,87,98)(H,88,95)(H,102,103)(H4,73,74,77)(H4,75,76,78)/t42-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-/m0/s1
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| InChIKey |
MRMSWYURKRGZIH-NWBNRONCSA-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