General Information of the Compound
| Compound ID |
CP0528135
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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-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-2-phenylacetyl]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 |
C67H104N22O15
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| Molecular Weight |
1457.708
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1)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/C67H104N22O15/c1-37-29-43(91)30-38(2)44(37)32-45(70)59(98)79-33-52(92)78-34-54(94)83-50(31-41-17-7-5-8-18-41)63(102)89-55(42-19-9-6-10-20-42)65(104)80-35-53(93)81-39(3)57(96)85-49(24-16-28-77-67(74)75)61(100)87-47(22-12-14-26-69)62(101)88-51(36-90)64(103)82-40(4)58(97)86-48(23-15-27-76-66(72)73)60(99)84-46(56(71)95)21-11-13-25-68/h5-10,17-20,29-30,39-40,45-51,55,90-91H,11-16,21-28,31-36,68-70H2,1-4H3,(H2,71,95)(H,78,92)(H,79,98)(H,80,104)(H,81,93)(H,82,103)(H,83,94)(H,84,99)(H,85,96)(H,86,97)(H,87,100)(H,88,101)(H,89,102)(H4,72,73,76)(H4,74,75,77)/t39-,40-,45-,46-,47-,48-,49-,50-,51-,55-/m0/s1
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| InChIKey |
NBLMPPKBCKMXQM-BIDBCAKUSA-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