General Information of the Compound
| Compound ID |
CP0524702
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(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-methylsulfanyl-1-oxobutan-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]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
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| Structure |
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| Formula |
C87H153N31O24S
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| Molecular Weight |
2049.441
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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](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(N)=O
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| InChI |
InChI=1S/C87H153N31O24S/c1-16-44(10)67(84(141)115-58(32-43(8)9)83(140)118-68(48(14)120)85(142)107-51(69(92)126)25-28-143-15)117-66(125)37-100-70(127)45(11)103-71(128)46(12)105-78(135)59(33-49-35-97-39-102-49)114-82(139)60(34-64(91)123)106-65(124)36-101-74(131)61(38-119)116-72(129)47(13)104-75(132)53(21-23-62(89)121)109-80(137)56(30-41(4)5)113-81(138)57(31-42(6)7)112-76(133)52(20-18-27-99-87(95)96)108-77(134)54(22-24-63(90)122)110-79(136)55(29-40(2)3)111-73(130)50(88)19-17-26-98-86(93)94/h35,39-48,50-61,67-68,119-120H,16-34,36-38,88H2,1-15H3,(H2,89,121)(H2,90,122)(H2,91,123)(H2,92,126)(H,97,102)(H,100,127)(H,101,131)(H,103,128)(H,104,132)(H,105,135)(H,106,124)(H,107,142)(H,108,134)(H,109,137)(H,110,136)(H,111,130)(H,112,133)(H,113,138)(H,114,139)(H,115,141)(H,116,129)(H,117,125)(H,118,140)(H4,93,94,98)(H4,95,96,99)/t44-,45-,46-,47-,48+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,67-,68-/m0/s1
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| InChIKey |
COYHTDKFJAHHKD-OEZRQYMASA-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