General Information of the Compound
| Compound ID |
CP0384721
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| Compound Name |
(2S)-2-[[(2S)-2-[[(3S)-2-[(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]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C61H82N16O11
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| Molecular Weight |
1215.428
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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)N1Cc2ccccc2C[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/C61H82N16O11/c1-35(2)28-46(74-57(86)49(30-38-16-8-5-9-17-38)76-55(84)47(70-36(3)78)31-39-22-24-42(79)25-23-39)54(83)75-48(29-37-14-6-4-7-15-37)56(85)72-44(21-13-27-69-61(66)67)59(88)77-34-41-19-11-10-18-40(41)32-50(77)58(87)71-43(20-12-26-68-60(64)65)53(82)73-45(52(63)81)33-51(62)80/h4-11,14-19,22-25,35,43-50,79H,12-13,20-21,26-34H2,1-3H3,(H2,62,80)(H2,63,81)(H,70,78)(H,71,87)(H,72,85)(H,73,82)(H,74,86)(H,75,83)(H,76,84)(H4,64,65,68)(H4,66,67,69)/t43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
VYYHLEUDNOUVDY-COQAPAFSSA-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