General Information of the Compound
| Compound ID |
CP0540305
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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-hydroxyphenyl)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 |
C66H102N22O16
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| Molecular Weight |
1459.68
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)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/C66H102N22O16/c1-37(80-53(93)35-79-59(99)49(32-41-20-24-43(91)25-21-41)87-63(103)50(31-39-12-4-3-5-13-39)82-54(94)34-77-52(92)33-78-58(98)44(69)30-40-18-22-42(90)23-19-40)56(96)84-48(17-11-29-76-66(73)74)61(101)86-46(15-7-9-27-68)62(102)88-51(36-89)64(104)81-38(2)57(97)85-47(16-10-28-75-65(71)72)60(100)83-45(55(70)95)14-6-8-26-67/h3-5,12-13,18-25,37-38,44-51,89-91H,6-11,14-17,26-36,67-69H2,1-2H3,(H2,70,95)(H,77,92)(H,78,98)(H,79,99)(H,80,93)(H,81,104)(H,82,94)(H,83,100)(H,84,96)(H,85,97)(H,86,101)(H,87,103)(H,88,102)(H4,71,72,75)(H4,73,74,76)/t37-,38-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
WPGJRPQSWJRMSM-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