General Information of the Compound
| Compound ID |
CP0543958
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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]pentanoyl]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 |
C62H102N22O15
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| Molecular Weight |
1395.637
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| Canonical SMILES |
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)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/C62H102N22O15/c1-4-14-42(82-59(98)46(30-37-15-6-5-7-16-37)78-50(89)32-73-48(87)31-74-54(93)40(65)29-38-21-23-39(86)24-22-38)55(94)75-33-49(88)76-35(2)52(91)80-45(20-13-28-72-62(69)70)57(96)83-43(18-9-11-26-64)58(97)84-47(34-85)60(99)77-36(3)53(92)81-44(19-12-27-71-61(67)68)56(95)79-41(51(66)90)17-8-10-25-63/h5-7,15-16,21-24,35-36,40-47,85-86H,4,8-14,17-20,25-34,63-65H2,1-3H3,(H2,66,90)(H,73,87)(H,74,93)(H,75,94)(H,76,88)(H,77,99)(H,78,89)(H,79,95)(H,80,91)(H,81,92)(H,82,98)(H,83,96)(H,84,97)(H4,67,68,71)(H4,69,70,72)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
JOFADBNLTCTNJT-ZDFGDACUSA-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