General Information of the Compound
| Compound ID |
CP0438950
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| Compound Name |
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]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 |
C61H100N22O12
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| Molecular Weight |
1333.613
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](C)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/C61H100N22O12/c1-35(2)30-45(81-57(94)47(32-37-14-6-5-7-15-37)82(4)49(86)34-74-48(85)33-75-52(89)40(63)31-38-21-23-39(84)24-22-38)55(92)79-43(18-11-27-72-60(67)68)54(91)78-42(17-10-26-71-59(65)66)53(90)76-36(3)51(88)80-44(19-12-28-73-61(69)70)58(95)83-29-13-20-46(83)56(93)77-41(50(64)87)16-8-9-25-62/h5-7,14-15,21-24,35-36,40-47,84H,8-13,16-20,25-34,62-63H2,1-4H3,(H2,64,87)(H,74,85)(H,75,89)(H,76,90)(H,77,93)(H,78,91)(H,79,92)(H,80,88)(H,81,94)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36-,40+,41+,42+,43+,44+,45+,46+,47-/m1/s1
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| InChIKey |
RIXUVXTZZUBNCB-BMTNGAPESA-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