General Information of the Compound
| Compound ID |
CP0452887
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| Compound Name |
(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
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| Synonyms |
236098-40-1
FGGFTGARKSARKRKNQ
[Arg14,Lys15]Nociceptin
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| Structure |
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| Formula |
C82H137N31O22
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| Molecular Weight |
1909.193
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
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| InChI |
InChI=1S/C82H137N31O22/c1-44(101-63(119)42-100-78(133)65(46(3)115)113-76(131)57(38-48-21-8-5-9-22-48)103-64(120)41-98-62(118)40-99-68(123)49(86)37-47-19-6-4-7-20-47)66(121)104-53(26-16-34-95-80(89)90)70(125)108-52(25-12-15-33-85)74(129)112-59(43-114)77(132)102-45(2)67(122)105-54(27-17-35-96-81(91)92)71(126)106-50(23-10-13-31-83)69(124)109-55(28-18-36-97-82(93)94)72(127)107-51(24-11-14-32-84)73(128)111-58(39-61(88)117)75(130)110-56(79(134)135)29-30-60(87)116/h4-9,19-22,44-46,49-59,65,114-115H,10-18,23-43,83-86H2,1-3H3,(H2,87,116)(H2,88,117)(H,98,118)(H,99,123)(H,100,133)(H,101,119)(H,102,132)(H,103,120)(H,104,121)(H,105,122)(H,106,126)(H,107,127)(H,108,125)(H,109,124)(H,110,130)(H,111,128)(H,112,129)(H,113,131)(H,134,135)(H4,89,90,95)(H4,91,92,96)(H4,93,94,97)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1
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| InChIKey |
VULLMZOQBGUKAT-VUXBHJHDSA-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
Clinical Information about the Compound