General Information of the Compound
| Compound ID |
CP0571190
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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]-3-phenylpropanoyl]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 |
C68H106N22O15
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| Molecular Weight |
1471.735
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C68H106N22O15/c1-38-29-44(92)30-39(2)45(38)33-46(71)60(99)80-34-54(93)79-35-56(95)84-52(32-43-19-9-6-10-20-43)65(104)89-51(31-42-17-7-5-8-18-42)61(100)81-36-55(94)82-40(3)58(97)86-50(24-16-28-78-68(75)76)63(102)88-48(22-12-14-26-70)64(103)90-53(37-91)66(105)83-41(4)59(98)87-49(23-15-27-77-67(73)74)62(101)85-47(57(72)96)21-11-13-25-69/h5-10,17-20,29-30,40-41,46-53,91-92H,11-16,21-28,31-37,69-71H2,1-4H3,(H2,72,96)(H,79,93)(H,80,99)(H,81,100)(H,82,94)(H,83,105)(H,84,95)(H,85,101)(H,86,97)(H,87,98)(H,88,102)(H,89,104)(H,90,103)(H4,73,74,77)(H4,75,76,78)/t40-,41-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
WZXCVLAHVDNGKO-VNUMKYHHSA-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