General Information of the Compound
| Compound ID |
CP0524703
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]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-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C80H127N23O22
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| Molecular Weight |
1763.035
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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)[C@H](C)NC(=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](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/C80H127N23O22/c1-16-41(10)64(79(124)101-56(26-40(8)9)78(123)103-65(46(15)104)80(125)95-53(66(83)111)23-37(2)3)102-62(108)34-86-67(112)42(11)91-69(114)44(13)93-74(119)58(29-49-32-85-36-89-49)100-77(122)59(30-60(82)106)96-70(115)45(14)92-68(113)43(12)90-61(107)33-87-72(117)57(28-48-31-84-35-88-48)99-76(121)55(25-39(6)7)98-75(120)54(24-38(4)5)97-73(118)52(21-22-63(109)110)94-71(116)51(81)27-47-17-19-50(105)20-18-47/h17-20,31-32,35-46,51-59,64-65,104-105H,16,21-30,33-34,81H2,1-15H3,(H2,82,106)(H2,83,111)(H,84,88)(H,85,89)(H,86,112)(H,87,117)(H,90,107)(H,91,114)(H,92,113)(H,93,119)(H,94,116)(H,95,125)(H,96,115)(H,97,118)(H,98,120)(H,99,121)(H,100,122)(H,101,124)(H,102,108)(H,103,123)(H,109,110)/t41-,42-,43-,44-,45-,46+,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-,65-/m0/s1
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| InChIKey |
ZNQJATJYRLHMEV-OWWRUJIXSA-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