General Information of the Compound
| Compound ID |
CP0294976
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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-4-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-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C91H148N28O24
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| Molecular Weight |
2018.357
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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](Cc1ccc(O)cc1)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](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C91H148N28O24/c1-17-48(12)73(89(142)117-63(31-47(10)11)88(141)119-74(52(16)120)90(143)110-59(75(94)128)27-43(2)3)118-71(125)40-101-77(130)50(14)106-78(131)51(15)107-82(135)66(34-55-37-98-42-104-55)116-87(140)67(35-68(93)122)108-70(124)39-100-76(129)49(13)105-69(123)38-102-80(133)65(33-54-36-97-41-103-54)115-85(138)62(30-46(8)9)113-84(137)61(29-45(6)7)112-81(134)58(24-25-72(126)127)109-86(139)64(32-53-20-22-56(121)23-21-53)114-83(136)60(28-44(4)5)111-79(132)57(92)19-18-26-99-91(95)96/h20-23,36-37,41-52,57-67,73-74,120-121H,17-19,24-35,38-40,92H2,1-16H3,(H2,93,122)(H2,94,128)(H,97,103)(H,98,104)(H,100,129)(H,101,130)(H,102,133)(H,105,123)(H,106,131)(H,107,135)(H,108,124)(H,109,139)(H,110,143)(H,111,132)(H,112,134)(H,113,137)(H,114,136)(H,115,138)(H,116,140)(H,117,142)(H,118,125)(H,119,141)(H,126,127)(H4,95,96,99)/t48-,49-,50-,51-,52+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-/m0/s1
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| InChIKey |
KFOOLNBRSKFIGV-BANTUNORSA-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