General Information of the Compound
| Compound ID |
CP0384732
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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-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C56H82N16O10
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| Molecular Weight |
1139.374
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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(N)=O
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| InChI |
InChI=1S/C56H82N16O10/c1-31(2)24-42(70-52(80)43(27-34-14-7-5-8-15-34)69-48(76)38(57)29-37-32(3)25-36(73)26-33(37)4)50(78)71-44(28-35-16-9-6-10-17-35)51(79)67-40(19-12-22-65-56(62)63)54(82)72-23-13-20-45(72)53(81)66-39(18-11-21-64-55(60)61)49(77)68-41(47(59)75)30-46(58)74/h5-10,14-17,25-26,31,38-45,73H,11-13,18-24,27-30,57H2,1-4H3,(H2,58,74)(H2,59,75)(H,66,81)(H,67,79)(H,68,77)(H,69,76)(H,70,80)(H,71,78)(H4,60,61,64)(H4,62,63,65)/t38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
AHHXRXLMTZQNGR-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