General Information of the Compound
| Compound ID |
CP0440275
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| Compound Name |
(3R)-4-[[2-[[(2S)-1-[[(2S)-3-amino-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C62H101N23O14
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| Molecular Weight |
1392.637
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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](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=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/C62H101N23O14/c1-3-34(2)49(58(98)81-42(18-11-27-75-62(71)72)59(99)85-28-12-19-46(85)57(97)78-39(50(66)90)15-7-8-24-63)84-54(94)41(17-10-26-74-61(69)70)79-53(93)40(16-9-25-73-60(67)68)80-56(96)45(32-64)83-55(95)43(30-35-13-5-4-6-14-35)77-47(87)33-76-52(92)44(31-48(88)89)82-51(91)38(65)29-36-20-22-37(86)23-21-36/h4-6,13-14,20-23,34,38-46,49,86H,3,7-12,15-19,24-33,63-65H2,1-2H3,(H2,66,90)(H,76,92)(H,77,87)(H,78,97)(H,79,93)(H,80,96)(H,81,98)(H,82,91)(H,83,95)(H,84,94)(H,88,89)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t34-,38-,39-,40-,41-,42-,43-,44+,45-,46-,49-/m0/s1
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| InChIKey |
YKRXQWXJYINSNO-UTNUBTFASA-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