General Information of the Compound
| Compound ID |
CP0414902
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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]-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 |
C76H123N21O22
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| Molecular Weight |
1682.945
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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](C)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/C76H123N21O22/c1-16-39(10)61(75(118)95-53(26-38(8)9)74(117)97-62(44(15)98)76(119)91-50(63(79)106)23-35(2)3)96-59(103)33-83-65(108)41(12)86-67(110)43(14)88-71(114)54(28-46-30-80-34-84-46)94-73(116)55(29-56(78)100)89-58(102)32-82-64(107)40(11)85-57(101)31-81-66(109)42(13)87-70(113)51(24-36(4)5)93-72(115)52(25-37(6)7)92-69(112)49(21-22-60(104)105)90-68(111)48(77)27-45-17-19-47(99)20-18-45/h17-20,30,34-44,48-55,61-62,98-99H,16,21-29,31-33,77H2,1-15H3,(H2,78,100)(H2,79,106)(H,80,84)(H,81,109)(H,82,107)(H,83,108)(H,85,101)(H,86,110)(H,87,113)(H,88,114)(H,89,102)(H,90,111)(H,91,119)(H,92,112)(H,93,115)(H,94,116)(H,95,118)(H,96,103)(H,97,117)(H,104,105)/t39-,40-,41-,42-,43-,44+,48-,49-,50-,51-,52-,53-,54-,55-,61-,62-/m0/s1
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| InChIKey |
PSTCYHWGYLNTCY-IXMPYJESSA-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