General Information of the Compound
| Compound ID |
CP0518003
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-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]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C79H125N23O22
|
||||||||||||||||||
| Molecular Weight |
1749.008
|
||||||||||||||||||
| 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](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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C79H125N23O22/c1-15-41(10)64(78(123)100-55(25-40(8)9)77(122)102-65(45(14)103)79(124)95-52(66(82)111)22-37(2)3)101-62(108)34-86-68(113)43(12)91-69(114)44(13)92-73(118)57(28-48-31-84-36-89-48)99-76(121)58(29-59(81)105)93-61(107)33-85-67(112)42(11)90-60(106)32-87-71(116)56(27-47-30-83-35-88-47)98-75(120)54(24-39(6)7)97-74(119)53(23-38(4)5)96-72(117)51(20-21-63(109)110)94-70(115)50(80)26-46-16-18-49(104)19-17-46/h16-19,30-31,35-45,50-58,64-65,103-104H,15,20-29,32-34,80H2,1-14H3,(H2,81,105)(H2,82,111)(H,83,88)(H,84,89)(H,85,112)(H,86,113)(H,87,116)(H,90,106)(H,91,114)(H,92,118)(H,93,107)(H,94,115)(H,95,124)(H,96,117)(H,97,119)(H,98,120)(H,99,121)(H,100,123)(H,101,108)(H,102,122)(H,109,110)/t41-,42-,43-,44+,45+,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,65-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JPRBZUXULYLVPJ-ZSWXWWQZSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1