General Information of the Compound
| Compound ID |
CP0404175
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| Compound Name |
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-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 |
C62H100N22O12
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| Molecular Weight |
1345.624
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@]1(CCc2ccccc2C1)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](CCCNC(N)=N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C62H100N22O12/c1-35(2)30-46(82-58(96)62(24-23-38-12-4-5-13-39(38)32-62)83-49(87)34-75-48(86)33-76-52(90)41(64)31-37-19-21-40(85)22-20-37)55(93)80-44(16-9-27-73-60(68)69)54(92)79-43(15-8-26-72-59(66)67)53(91)77-36(3)51(89)81-45(17-10-28-74-61(70)71)57(95)84-29-11-18-47(84)56(94)78-42(50(65)88)14-6-7-25-63/h4-5,12-13,19-22,35-36,41-47,85H,6-11,14-18,23-34,63-64H2,1-3H3,(H2,65,88)(H,75,86)(H,76,90)(H,77,91)(H,78,94)(H,79,92)(H,80,93)(H,81,89)(H,82,96)(H,83,87)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)/t36-,41+,42+,43+,44+,45+,46+,47+,62-/m1/s1
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| InChIKey |
OFTCNSAONABMAO-YXFRXOEWSA-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