General Information of the Compound
| Compound ID |
CP0389659
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C54H78N16O11
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| Molecular Weight |
1127.319
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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)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)Cc1ccc(O)cc1
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| InChI |
InChI=1S/C54H78N16O11/c1-31(2)25-42(68-49(78)41(27-32-9-4-3-5-10-32)67-47(76)37(55)26-33-14-18-35(71)19-15-33)51(80)69(29-34-16-20-36(72)21-17-34)30-45(74)64-39(12-7-23-63-54(60)61)52(81)70-24-8-13-43(70)50(79)65-38(11-6-22-62-53(58)59)48(77)66-40(46(57)75)28-44(56)73/h3-5,9-10,14-21,31,37-43,71-72H,6-8,11-13,22-30,55H2,1-2H3,(H2,56,73)(H2,57,75)(H,64,74)(H,65,79)(H,66,77)(H,67,76)(H,68,78)(H4,58,59,62)(H4,60,61,63)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
CUAFFZVAWOELPQ-NKUVHBIJSA-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