General Information of the Compound
| Compound ID |
CP0573209
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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-(4-aminophenyl)propanoyl]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 |
C66H103N23O15
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| Molecular Weight |
1458.696
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(N)cc1)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/C66H103N23O15/c1-37(81-53(93)35-80-59(99)49(32-41-18-22-42(69)23-19-41)88-63(103)50(31-39-12-4-3-5-13-39)83-54(94)34-78-52(92)33-79-58(98)44(70)30-40-20-24-43(91)25-21-40)56(96)85-48(17-11-29-77-66(74)75)61(101)87-46(15-7-9-27-68)62(102)89-51(36-90)64(104)82-38(2)57(97)86-47(16-10-28-76-65(72)73)60(100)84-45(55(71)95)14-6-8-26-67/h3-5,12-13,18-25,37-38,44-51,90-91H,6-11,14-17,26-36,67-70H2,1-2H3,(H2,71,95)(H,78,92)(H,79,98)(H,80,99)(H,81,93)(H,82,104)(H,83,94)(H,84,100)(H,85,96)(H,86,97)(H,87,101)(H,88,103)(H,89,102)(H4,72,73,76)(H4,74,75,77)/t37-,38-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
MLBCHEDNBPWLJI-BNMXETRVSA-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