General Information of the Compound
| Compound ID |
CP0427537
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-benzylbutanediamide
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| Structure |
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| Formula |
C63H86N16O11
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| Molecular Weight |
1243.482
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCc1ccccc1
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| InChI |
InChI=1S/C63H86N16O11/c1-38(2)32-47(75-59(88)50(34-41-18-9-5-10-19-41)77-57(86)48(72-39(3)80)35-42-25-27-44(81)28-26-42)56(85)76-49(33-40-16-7-4-8-17-40)58(87)74-46(23-14-30-70-63(67)68)61(90)79-31-15-24-52(79)60(89)73-45(22-13-29-69-62(65)66)55(84)78-51(36-53(64)82)54(83)71-37-43-20-11-6-12-21-43/h4-12,16-21,25-28,38,45-52,81H,13-15,22-24,29-37H2,1-3H3,(H2,64,82)(H,71,83)(H,72,80)(H,73,89)(H,74,87)(H,75,88)(H,76,85)(H,77,86)(H,78,84)(H4,65,66,69)(H4,67,68,70)/t45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
FVHOPUGWGWZQLZ-XKIFMCPMSA-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: PT04426, Neuromedin-U receptor 2