General Information of the Compound
| Compound ID |
CP0407043
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C72H111N23O12
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| Molecular Weight |
1490.829
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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(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=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(N)=O
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| InChI |
InChI=1S/C72H111N23O12/c1-5-42(4)59(68(106)91-53(24-15-33-84-72(80)81)69(107)95-34-16-25-57(95)67(105)88-50(60(75)98)21-11-12-30-73)94-63(101)52(23-14-32-83-71(78)79)89-62(100)51(22-13-31-82-70(76)77)90-64(102)54(35-41(2)3)92-65(103)55(37-43-17-7-6-8-18-43)93-66(104)56(38-45-39-85-49-20-10-9-19-47(45)49)87-58(97)40-86-61(99)48(74)36-44-26-28-46(96)29-27-44/h6-10,17-20,26-29,39,41-42,48,50-57,59,85,96H,5,11-16,21-25,30-38,40,73-74H2,1-4H3,(H2,75,98)(H,86,99)(H,87,97)(H,88,105)(H,89,100)(H,90,102)(H,91,106)(H,92,103)(H,93,104)(H,94,101)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t42-,48-,50-,51-,52-,53-,54-,55-,56-,57-,59-/m0/s1
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| InChIKey |
GQLAUFRMYJUHTQ-XAJJUFIWSA-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