General Information of the Compound
| Compound ID |
CP0384716
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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]-(2-phenylethyl)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 |
C55H80N16O10
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| Molecular Weight |
1125.347
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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(CCc1ccccc1)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
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| InChI |
InChI=1S/C55H80N16O10/c1-33(2)28-43(69-50(78)42(30-35-14-7-4-8-15-35)68-48(76)38(56)29-36-19-21-37(72)22-20-36)52(80)70(27-23-34-12-5-3-6-13-34)32-46(74)65-40(17-10-25-64-55(61)62)53(81)71-26-11-18-44(71)51(79)66-39(16-9-24-63-54(59)60)49(77)67-41(47(58)75)31-45(57)73/h3-8,12-15,19-22,33,38-44,72H,9-11,16-18,23-32,56H2,1-2H3,(H2,57,73)(H2,58,75)(H,65,74)(H,66,79)(H,67,77)(H,68,76)(H,69,78)(H4,59,60,63)(H4,61,62,64)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
IMOPFJJATPPZRX-VLOLPVCOSA-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