General Information of the Compound
| Compound ID |
CP0559435
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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,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]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 |
C63H104N22O16
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| Molecular Weight |
1425.663
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C63H104N22O16/c1-33-25-39(88)26-34(2)40(33)28-41(66)55(95)75-29-48(89)74-30-50(91)79-46(27-38-15-7-6-8-16-38)59(99)85-51(37(5)87)61(101)76-31-49(90)77-35(3)53(93)81-45(20-14-24-73-63(70)71)57(97)83-43(18-10-12-22-65)58(98)84-47(32-86)60(100)78-36(4)54(94)82-44(19-13-23-72-62(68)69)56(96)80-42(52(67)92)17-9-11-21-64/h6-8,15-16,25-26,35-37,41-47,51,86-88H,9-14,17-24,27-32,64-66H2,1-5H3,(H2,67,92)(H,74,89)(H,75,95)(H,76,101)(H,77,90)(H,78,100)(H,79,91)(H,80,96)(H,81,93)(H,82,94)(H,83,97)(H,84,98)(H,85,99)(H4,68,69,72)(H4,70,71,73)/t35-,36-,37+,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
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| InChIKey |
KBPMNXWAQISMKR-BRCVGDTCSA-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