General Information of the Compound
| Compound ID |
CP0489031
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[3-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]propanoylamino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C70H107N15O13
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| Molecular Weight |
1366.718
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C70H107N15O13/c1-39(2)30-56(68(97)98)82-65(94)59(70(7,8)9)83-63(92)54(37-49-42(5)33-47(87)34-43(49)6)80-64(93)57-23-17-28-85(57)67(96)53(21-13-15-26-72)79-61(90)51(20-12-14-25-71)77-58(88)24-29-84-38-45-19-11-10-18-44(45)35-55(66(84)95)81-62(91)52(22-16-27-76-69(74)75)78-60(89)50(73)36-48-40(3)31-46(86)32-41(48)4/h10-11,18-19,31-34,39,50-57,59,86-87H,12-17,20-30,35-38,71-73H2,1-9H3,(H,77,88)(H,78,89)(H,79,90)(H,80,93)(H,81,91)(H,82,94)(H,83,92)(H,97,98)(H4,74,75,76)/t50-,51-,52+,53-,54-,55-,56-,57-,59+/m0/s1
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| InChIKey |
RUHXXMOCSLYNBV-YRHYFRTJSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT02429, Neurotensin receptor type 1
Protein ID: PT02626, Neurotensin receptor type 2