General Information of the Compound
| Compound ID |
CP0559432
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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]-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 |
C65H100N22O15
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| Molecular Weight |
1429.654
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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)Cc1ccc(O)cc1)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/C65H100N22O15/c1-37(79-51(91)35-78-63(102)53(41-17-7-4-8-18-41)87-61(100)48(32-39-15-5-3-6-16-39)81-52(92)34-76-50(90)33-77-57(96)43(68)31-40-23-25-42(89)26-24-40)55(94)83-47(22-14-30-75-65(72)73)59(98)85-45(20-10-12-28-67)60(99)86-49(36-88)62(101)80-38(2)56(95)84-46(21-13-29-74-64(70)71)58(97)82-44(54(69)93)19-9-11-27-66/h3-8,15-18,23-26,37-38,43-49,53,88-89H,9-14,19-22,27-36,66-68H2,1-2H3,(H2,69,93)(H,76,90)(H,77,96)(H,78,102)(H,79,91)(H,80,101)(H,81,92)(H,82,97)(H,83,94)(H,84,95)(H,85,98)(H,86,99)(H,87,100)(H4,70,71,74)(H4,72,73,75)/t37-,38-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1
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| InChIKey |
ZJWXZZHRJRAWIN-AIVXPGLUSA-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