General Information of the Compound
| Compound ID |
CP0417359
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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 |
C56H84N16O11
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| Molecular Weight |
1157.389
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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)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/C56H84N16O11/c1-31(2)26-42(70-50(79)41(27-33-12-5-4-6-13-33)69-49(78)40(65-32(3)73)28-34-19-21-36(74)22-20-34)54(83)72-43-17-8-7-14-35(43)29-45(72)52(81)67-38(16-10-24-64-56(61)62)53(82)71-25-11-18-44(71)51(80)66-37(15-9-23-63-55(59)60)48(77)68-39(47(58)76)30-46(57)75/h4-6,12-13,19-22,31,35,37-45,74H,7-11,14-18,23-30H2,1-3H3,(H2,57,75)(H2,58,76)(H,65,73)(H,66,80)(H,67,81)(H,68,77)(H,69,78)(H,70,79)(H4,59,60,63)(H4,61,62,64)/t35-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
VWNPGXZWTWICDO-QGYIIIHSSA-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