General Information of the Compound
| Compound ID |
CP0402741
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-acetyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-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]1Cc2ccc(O)cc2CN1C(C)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)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/C61H82N16O11/c1-34(2)26-46(73-56(85)47(28-36-12-5-4-6-13-36)75-58(87)50-31-40-21-22-42(79)30-41(40)33-77(50)35(3)78)54(83)74-48(29-37-19-20-38-14-7-8-15-39(38)27-37)55(84)71-44(17-10-24-69-61(66)67)59(88)76-25-11-18-49(76)57(86)70-43(16-9-23-68-60(64)65)53(82)72-45(52(63)81)32-51(62)80/h4-8,12-15,19-22,27,30,34,43-50,79H,9-11,16-18,23-26,28-29,31-33H2,1-3H3,(H2,62,80)(H2,63,81)(H,70,86)(H,71,84)(H,72,82)(H,73,85)(H,74,83)(H,75,87)(H4,64,65,68)(H4,66,67,69)/t43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
PQCFWBYPBFBVLC-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