General Information of the Compound
| Compound ID |
CP0521706
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]butanediamide
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| Structure |
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| Formula |
C65H109N21O17
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| Molecular Weight |
1456.717
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C65H109N21O17/c1-15-34(10)52(64(102)84-44(19-33(8)9)63(101)86-53(38(14)87)65(103)80-42(54(68)92)17-31(4)5)85-51(91)27-72-56(94)36(12)77-57(95)37(13)78-60(98)46(21-40-24-70-29-75-40)83-62(100)47(22-48(67)88)79-50(90)26-71-55(93)35(11)76-49(89)25-73-59(97)45(20-39-23-69-28-74-39)82-61(99)43(18-32(6)7)81-58(96)41(66)16-30(2)3/h23-24,28-38,41-47,52-53,87H,15-22,25-27,66H2,1-14H3,(H2,67,88)(H2,68,92)(H,69,74)(H,70,75)(H,71,93)(H,72,94)(H,73,97)(H,76,89)(H,77,95)(H,78,98)(H,79,90)(H,80,103)(H,81,96)(H,82,99)(H,83,100)(H,84,102)(H,85,91)(H,86,101)/t34-,35-,36-,37-,38+,41-,42-,43-,44-,45-,46-,47-,52-,53-/m0/s1
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| InChIKey |
NNVHPEYZHVLEFM-ZWGHFTKOSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1