General Information of the Compound
| Compound ID |
CP0431735
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-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 |
C58H80N16O9
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| Molecular Weight |
1145.381
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)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/C58H80N16O9/c1-34(2)28-44(72-54(81)45(31-35-14-5-3-6-15-35)71-50(77)40(59)30-37-23-24-38-18-9-10-19-39(38)29-37)52(79)73-46(32-36-16-7-4-8-17-36)53(80)69-42(21-12-26-67-58(64)65)56(83)74-27-13-22-47(74)55(82)68-41(20-11-25-66-57(62)63)51(78)70-43(49(61)76)33-48(60)75/h3-10,14-19,23-24,29,34,40-47H,11-13,20-22,25-28,30-33,59H2,1-2H3,(H2,60,75)(H2,61,76)(H,68,82)(H,69,80)(H,70,78)(H,71,77)(H,72,81)(H,73,79)(H4,62,63,66)(H4,64,65,67)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
AQDWBZRKBOUXEG-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