General Information of the Compound
| Compound ID |
CP0467011
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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]-1-oxopropan-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 |
C76H119N23O22
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| Molecular Weight |
1706.927
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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](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/C76H119N23O22/c1-14-38(8)61(75(120)97-52(23-37(6)7)74(119)99-62(43(13)100)76(121)93-50(63(79)108)21-35(2)3)98-59(105)32-83-65(110)40(10)88-66(111)41(11)90-71(116)54(26-46-29-81-34-86-46)96-73(118)55(27-56(78)102)91-58(104)31-82-64(109)39(9)87-57(103)30-84-69(114)53(25-45-28-80-33-85-45)95-72(117)51(22-36(4)5)94-67(112)42(12)89-70(115)49(19-20-60(106)107)92-68(113)48(77)24-44-15-17-47(101)18-16-44/h15-18,28-29,33-43,48-55,61-62,100-101H,14,19-27,30-32,77H2,1-13H3,(H2,78,102)(H2,79,108)(H,80,85)(H,81,86)(H,82,109)(H,83,110)(H,84,114)(H,87,103)(H,88,111)(H,89,115)(H,90,116)(H,91,104)(H,92,113)(H,93,121)(H,94,112)(H,95,117)(H,96,118)(H,97,120)(H,98,105)(H,99,119)(H,106,107)/t38-,39-,40-,41-,42-,43+,48-,49-,50-,51-,52-,53-,54-,55-,61-,62-/m0/s1
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| InChIKey |
PSXCYBIVMHVYCT-RKSJCQKQSA-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