General Information of the Compound
| Compound ID |
CP0384726
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-benzylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C56H80N16O11
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| Molecular Weight |
1153.357
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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(CC(=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)Cc1ccccc1
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| InChI |
InChI=1S/C56H80N16O11/c1-33(2)27-44(70-51(80)43(28-35-13-6-4-7-14-35)69-50(79)42(65-34(3)73)29-36-20-22-38(74)23-21-36)53(82)71(31-37-15-8-5-9-16-37)32-47(76)66-40(18-11-25-64-56(61)62)54(83)72-26-12-19-45(72)52(81)67-39(17-10-24-63-55(59)60)49(78)68-41(48(58)77)30-46(57)75/h4-9,13-16,20-23,33,39-45,74H,10-12,17-19,24-32H2,1-3H3,(H2,57,75)(H2,58,77)(H,65,73)(H,66,76)(H,67,81)(H,68,78)(H,69,79)(H,70,80)(H4,59,60,63)(H4,61,62,64)/t39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
JBNIFFQNMOCOGL-FXRUNAACSA-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