General Information of the Compound
| Compound ID |
CP0543139
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[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]amino]-2-oxoethyl]amino]-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-aminopropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C73H121N23O21
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| Molecular Weight |
1656.911
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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](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)N)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/C73H121N23O21/c1-16-37(10)58(72(116)94-49(22-36(8)9)71(115)96-59(42(15)97)73(117)89-46(60(76)104)19-33(2)3)95-56(101)30-80-63(107)40(13)85-64(108)41(14)86-67(111)51(24-44-27-78-32-83-44)93-70(114)52(25-53(75)98)87-55(100)29-79-62(106)39(12)84-54(99)28-81-65(109)50(23-43-26-77-31-82-43)92-69(113)48(21-35(6)7)91-68(112)47(20-34(4)5)90-66(110)45(17-18-57(102)103)88-61(105)38(11)74/h26-27,31-42,45-52,58-59,97H,16-25,28-30,74H2,1-15H3,(H2,75,98)(H2,76,104)(H,77,82)(H,78,83)(H,79,106)(H,80,107)(H,81,109)(H,84,99)(H,85,108)(H,86,111)(H,87,100)(H,88,105)(H,89,117)(H,90,110)(H,91,112)(H,92,113)(H,93,114)(H,94,116)(H,95,101)(H,96,115)(H,102,103)/t37-,38-,39-,40-,41-,42+,45-,46-,47-,48-,49-,50-,51-,52-,58-,59-/m0/s1
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| InChIKey |
SUCPVKDAJVPVIR-HIDBJYRYSA-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