General Information of the Compound
| Compound ID |
CP0417417
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| Compound Name |
(2S)-4-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-(4-hexadecylpiperazin-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C91H141N23O16
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| Molecular Weight |
1813.274
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O)CC1
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| InChI |
InChI=1S/C91H141N23O16/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-44-112-46-48-113(49-47-112)57-78(119)104-74(58-115)85(126)105-66(31-23-41-99-89(93)94)79(120)102-56-77(118)103-70(53-61-36-39-65(116)40-37-61)82(123)110-72(54-62-35-38-63-29-20-21-30-64(63)51-62)84(125)108-69(50-59(2)3)81(122)109-71(52-60-27-18-17-19-28-60)83(124)107-68(33-25-43-101-91(97)98)87(128)114-45-26-34-75(114)86(127)106-67(32-24-42-100-90(95)96)80(121)111-73(88(129)130)55-76(92)117/h17-21,27-30,35-40,51,59,66-75,115-116H,4-16,22-26,31-34,41-50,52-58H2,1-3H3,(H2,92,117)(H,102,120)(H,103,118)(H,104,119)(H,105,126)(H,106,127)(H,107,124)(H,108,125)(H,109,122)(H,110,123)(H,111,121)(H,129,130)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
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| InChIKey |
UYUFJFIIBPIEPY-AUUUUFBLSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT06406, Neuromedin-U receptor 1
Protein ID: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2