General Information of the Compound
| Compound ID |
CP0414789
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[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]carbamoyl]pyrrolidin-1-yl]-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
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| Structure |
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| Formula |
C78H125N21O22
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| Molecular Weight |
1708.983
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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]1CCCN1C(=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
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| InChI |
InChI=1S/C78H125N21O22/c1-15-41(10)63(76(119)95-53(27-39(6)7)74(117)98-64(45(14)100)77(120)92-51(65(81)108)25-37(2)3)97-61(105)35-84-67(110)43(12)88-68(111)44(13)89-71(114)54(30-47-32-82-36-86-47)94-73(116)55(31-58(80)102)90-60(104)34-83-66(109)42(11)87-59(103)33-85-75(118)57-17-16-24-99(57)78(121)56(28-40(8)9)96-72(115)52(26-38(4)5)93-70(113)50(22-23-62(106)107)91-69(112)49(79)29-46-18-20-48(101)21-19-46/h18-21,32,36-45,49-57,63-64,100-101H,15-17,22-31,33-35,79H2,1-14H3,(H2,80,102)(H2,81,108)(H,82,86)(H,83,109)(H,84,110)(H,85,118)(H,87,103)(H,88,111)(H,89,114)(H,90,104)(H,91,112)(H,92,120)(H,93,113)(H,94,116)(H,95,119)(H,96,115)(H,97,105)(H,98,117)(H,106,107)/t41-,42-,43-,44-,45+,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-,64-/m0/s1
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| InChIKey |
PMQFRNNOWSPUFK-CGUXOSPWSA-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