General Information of the Compound
| Compound ID |
CP0414790
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(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]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C82H129N23O22
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| Molecular Weight |
1789.073
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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)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C82H129N23O22/c1-15-43(10)66(80(125)101-57(28-42(8)9)78(123)104-67(47(14)106)81(126)97-54(68(85)113)25-39(2)3)103-64(110)36-89-69(114)44(11)92-71(116)46(13)93-74(119)58(30-49-33-86-37-90-49)100-77(122)59(32-62(84)108)95-63(109)35-88-70(115)45(12)94-79(124)61-17-16-24-105(61)82(127)60(31-50-34-87-38-91-50)102-76(121)56(27-41(6)7)99-75(120)55(26-40(4)5)98-73(118)53(22-23-65(111)112)96-72(117)52(83)29-48-18-20-51(107)21-19-48/h18-21,33-34,37-47,52-61,66-67,106-107H,15-17,22-32,35-36,83H2,1-14H3,(H2,84,108)(H2,85,113)(H,86,90)(H,87,91)(H,88,115)(H,89,114)(H,92,116)(H,93,119)(H,94,124)(H,95,109)(H,96,117)(H,97,126)(H,98,118)(H,99,120)(H,100,122)(H,101,125)(H,102,121)(H,103,110)(H,104,123)(H,111,112)/t43-,44-,45-,46-,47+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,66-,67-/m0/s1
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| InChIKey |
PZRKVFRFFXYHLC-WJEISLPKSA-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