General Information of the Compound
| Compound ID |
CP0389654
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C54H82N16O10
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| Molecular Weight |
1115.352
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=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/C54H82N16O10/c1-30(2)25-40(68-48(76)39(27-31-11-4-3-5-12-31)67-46(74)35(55)26-32-18-20-34(71)21-19-32)52(80)70-41-16-7-6-13-33(41)28-43(70)50(78)65-37(15-9-23-63-54(60)61)51(79)69-24-10-17-42(69)49(77)64-36(14-8-22-62-53(58)59)47(75)66-38(45(57)73)29-44(56)72/h3-5,11-12,18-21,30,33,35-43,71H,6-10,13-17,22-29,55H2,1-2H3,(H2,56,72)(H2,57,73)(H,64,77)(H,65,78)(H,66,75)(H,67,74)(H,68,76)(H4,58,59,62)(H4,60,61,63)/t33-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
XFNUTEQYXZIWFT-MJNVZNKNSA-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