General Information of the Compound
| Compound ID |
CP0431737
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C56H82N16O11
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| Molecular Weight |
1155.373
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)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(N)=O
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| InChI |
InChI=1S/C56H82N16O11/c1-30(2)23-42(70-51(80)43(27-33-11-6-5-7-12-33)69-48(77)38(57)26-34-16-18-35(73)19-17-34)50(79)71-44(28-37-31(3)24-36(74)25-32(37)4)52(81)67-40(14-9-21-65-56(62)63)54(83)72-22-10-15-45(72)53(82)66-39(13-8-20-64-55(60)61)49(78)68-41(47(59)76)29-46(58)75/h5-7,11-12,16-19,24-25,30,38-45,73-74H,8-10,13-15,20-23,26-29,57H2,1-4H3,(H2,58,75)(H2,59,76)(H,66,82)(H,67,81)(H,68,78)(H,69,77)(H,70,80)(H,71,79)(H4,60,61,64)(H4,62,63,65)/t38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
ZYYOWOHGTDWIPC-FKRLEHQTSA-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