General Information of the Compound
| Compound ID |
CP0466621
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| Compound Name |
(2S)-2-[[(3S)-3-[[(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]-6-(diaminomethylideneamino)hexanoyl]amino]butanediamide
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| Structure |
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| Formula |
C57H82N16O11
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| Molecular Weight |
1167.384
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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)CC(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C57H82N16O11/c1-33(2)27-42(70-53(82)45(29-36-15-8-5-9-16-36)72-51(80)43(66-34(3)74)30-37-20-22-39(75)23-21-37)50(79)71-44(28-35-13-6-4-7-14-35)52(81)69-40(18-11-25-65-57(62)63)55(84)73-26-12-19-46(73)54(83)67-38(17-10-24-64-56(60)61)31-48(77)68-41(49(59)78)32-47(58)76/h4-9,13-16,20-23,33,38,40-46,75H,10-12,17-19,24-32H2,1-3H3,(H2,58,76)(H2,59,78)(H,66,74)(H,67,83)(H,68,77)(H,69,81)(H,70,82)(H,71,79)(H,72,80)(H4,60,61,64)(H4,62,63,65)/t38-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
IMJVRHVYJLKONQ-BJMDGMHDSA-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