General Information of the Compound
| Compound ID |
CP0547724
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
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| Structure |
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| Formula |
C66H102N22O15
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| Molecular Weight |
1443.681
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C66H102N22O15/c1-38(80-53(92)36-79-59(98)49(32-40-15-5-3-6-16-40)87-63(102)50(33-41-17-7-4-8-18-41)82-54(93)35-77-52(91)34-78-58(97)44(69)31-42-23-25-43(90)26-24-42)56(95)84-48(22-14-30-76-66(73)74)61(100)86-46(20-10-12-28-68)62(101)88-51(37-89)64(103)81-39(2)57(96)85-47(21-13-29-75-65(71)72)60(99)83-45(55(70)94)19-9-11-27-67/h3-8,15-18,23-26,38-39,44-51,89-90H,9-14,19-22,27-37,67-69H2,1-2H3,(H2,70,94)(H,77,91)(H,78,97)(H,79,98)(H,80,92)(H,81,103)(H,82,93)(H,83,99)(H,84,95)(H,85,96)(H,86,100)(H,87,102)(H,88,101)(H4,71,72,75)(H4,73,74,76)/t38-,39-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
ZMURFEKZESOUDE-CKGMXPBPSA-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: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor