General Information of the Compound
| Compound ID |
CP0380412
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| Compound Name |
(3R,8R,11R,14S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-benzyl-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2,5,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecane-8-carboxamide
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| Structure |
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| Formula |
C65H103N23O13
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| Molecular Weight |
1414.687
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1)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/C65H103N23O13/c1-3-36(2)51(60(99)82-44(19-11-29-77-65(73)74)61(100)87-30-12-20-48(87)58(97)79-41(52(68)91)16-7-8-26-66)86-55(94)43(18-10-28-76-64(71)72)80-54(93)42(17-9-27-75-63(69)70)81-57(96)47-35-78-50(90)34-46(84-53(92)40(67)32-38-22-24-39(89)25-23-38)62(101)88-31-13-21-49(88)59(98)83-45(56(95)85-47)33-37-14-5-4-6-15-37/h4-6,14-15,22-25,36,40-49,51,89H,3,7-13,16-21,26-35,66-67H2,1-2H3,(H2,68,91)(H,78,90)(H,79,97)(H,80,93)(H,81,96)(H,82,99)(H,83,98)(H,84,92)(H,85,95)(H,86,94)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t36-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49-,51-/m0/s1
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| InChIKey |
IANWDUVTOGACQH-IHDAWQKLSA-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