General Information of the Compound
| Compound ID |
CP0458418
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C75H123N23O21
|
||||||||||||||||||
| Molecular Weight |
1682.949
|
||||||||||||||||||
| 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]1CCCN1)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/C75H123N23O21/c1-15-39(10)60(74(118)96-51(24-38(8)9)73(117)98-61(43(14)99)75(119)91-48(62(77)106)21-35(2)3)97-58(103)32-82-64(108)41(12)87-65(109)42(13)88-69(113)53(26-45-29-79-34-85-45)95-72(116)54(27-55(76)100)89-57(102)31-81-63(107)40(11)86-56(101)30-83-66(110)52(25-44-28-78-33-84-44)94-71(115)50(23-37(6)7)93-70(114)49(22-36(4)5)92-68(112)47(18-19-59(104)105)90-67(111)46-17-16-20-80-46/h28-29,33-43,46-54,60-61,80,99H,15-27,30-32H2,1-14H3,(H2,76,100)(H2,77,106)(H,78,84)(H,79,85)(H,81,107)(H,82,108)(H,83,110)(H,86,101)(H,87,109)(H,88,113)(H,89,102)(H,90,111)(H,91,119)(H,92,112)(H,93,114)(H,94,115)(H,95,116)(H,96,118)(H,97,103)(H,98,117)(H,104,105)/t39-,40-,41-,42-,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-,60-,61-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NXGRAQOSEQTSEW-RTUHYFNTSA-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