General Information of the Compound
| Compound ID |
CP0412793
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C60H88N16O12
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| Molecular Weight |
1225.464
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(C)=O)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)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/C60H88N16O12/c1-31(2)22-45(73-54(84)46(27-37-14-9-8-10-15-37)74-55(85)47(69-36(7)77)28-40-32(3)23-38(78)24-33(40)4)53(83)75-48(29-41-34(5)25-39(79)26-35(41)6)56(86)71-43(17-12-20-68-60(65)66)58(88)76-21-13-18-49(76)57(87)70-42(16-11-19-67-59(63)64)52(82)72-44(51(62)81)30-50(61)80/h8-10,14-15,23-26,31,42-49,78-79H,11-13,16-22,27-30H2,1-7H3,(H2,61,80)(H2,62,81)(H,69,77)(H,70,87)(H,71,86)(H,72,82)(H,73,84)(H,74,85)(H,75,83)(H4,63,64,67)(H4,65,66,68)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
YEMXGOSFSCLNOU-XJIZABAQSA-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