General Information of the Compound
| Compound ID |
CP0416852
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]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 |
C60H82N16O10
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| Molecular Weight |
1187.418
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)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(N)=O
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| InChI |
InChI=1S/C60H82N16O10/c1-35(2)29-45(73-56(84)48(32-38-17-8-5-9-18-38)75-54(82)46(69-36(3)77)33-39-24-25-40-19-10-11-20-41(40)30-39)53(81)74-47(31-37-15-6-4-7-16-37)55(83)71-43(22-13-27-68-60(65)66)58(86)76-28-14-23-49(76)57(85)70-42(21-12-26-67-59(63)64)52(80)72-44(51(62)79)34-50(61)78/h4-11,15-20,24-25,30,35,42-49H,12-14,21-23,26-29,31-34H2,1-3H3,(H2,61,78)(H2,62,79)(H,69,77)(H,70,85)(H,71,83)(H,72,80)(H,73,84)(H,74,81)(H,75,82)(H4,63,64,67)(H4,65,66,68)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
QYYMYUYMDHNSRF-XJIZABAQSA-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