General Information of the Compound
| Compound ID |
CP0401520
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| Compound Name |
(2R)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-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 |
C71H112N22O12
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| Molecular Weight |
1465.819
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)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](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C71H112N22O12/c1-6-44(4)59(66(103)89-51(25-16-34-81-70(76)77)68(105)93-36-18-27-56(93)65(102)87-49(60(73)97)23-13-14-32-72)91-64(101)55(26-17-35-82-71(78)79)92(5)67(104)50(24-15-33-80-69(74)75)88-62(99)53(37-43(2)3)90-63(100)54(39-45-19-9-7-10-20-45)86-58(96)42-84-57(95)41-85-61(98)52(38-46-28-30-48(94)31-29-46)83-40-47-21-11-8-12-22-47/h7-12,19-22,28-31,43-44,49-56,59,83,94H,6,13-18,23-27,32-42,72H2,1-5H3,(H2,73,97)(H,84,95)(H,85,98)(H,86,96)(H,87,102)(H,88,99)(H,89,103)(H,90,100)(H,91,101)(H4,74,75,80)(H4,76,77,81)(H4,78,79,82)/t44-,49-,50-,51-,52-,53-,54-,55-,56+,59-/m0/s1
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| InChIKey |
QIGHGVUANWJYTQ-RRJDIAIRSA-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