General Information of the Compound
| Compound ID |
CP0427427
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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-(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 |
C58H84N16O12
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| Molecular Weight |
1197.41
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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](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/C58H84N16O12/c1-31(2)24-43(71-53(83)45(27-35-12-7-6-8-13-35)72-52(82)44(67-34(5)75)28-36-17-19-37(76)20-18-36)51(81)73-46(29-39-32(3)25-38(77)26-33(39)4)54(84)69-41(15-10-22-66-58(63)64)56(86)74-23-11-16-47(74)55(85)68-40(14-9-21-65-57(61)62)50(80)70-42(49(60)79)30-48(59)78/h6-8,12-13,17-20,25-26,31,40-47,76-77H,9-11,14-16,21-24,27-30H2,1-5H3,(H2,59,78)(H2,60,79)(H,67,75)(H,68,85)(H,69,84)(H,70,80)(H,71,83)(H,72,82)(H,73,81)(H4,61,62,65)(H4,63,64,66)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
NBLCLZPBQVBPCT-YFWBWJTRSA-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