General Information of the Compound
| Compound ID |
CP0491270
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| Compound Name |
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C68H106N22O12
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| Molecular Weight |
1423.738
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C68H106N22O12/c1-41(2)35-51(88-61(98)52(37-43-17-7-5-8-18-43)84-56(93)40-81-55(92)39-82-59(96)50(36-44-26-28-46(91)29-27-44)80-38-45-19-9-6-10-20-45)60(97)87-48(22-13-31-77-66(71)72)64(101)89(4)53(24-15-33-79-68(75)76)62(99)83-42(3)58(95)86-49(23-14-32-78-67(73)74)65(102)90-34-16-25-54(90)63(100)85-47(57(70)94)21-11-12-30-69/h5-10,17-20,26-29,41-42,47-54,80,91H,11-16,21-25,30-40,69H2,1-4H3,(H2,70,94)(H,81,92)(H,82,96)(H,83,99)(H,84,93)(H,85,100)(H,86,95)(H,87,97)(H,88,98)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t42-,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1
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| InChIKey |
SJMANCOTQXHTCN-KMHMISEDSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor