General Information of the Compound
| Compound ID |
CP0416859
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| Compound Name |
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C59H80N16O10
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| Molecular Weight |
1173.391
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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[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1Cc2ccccc2C[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/C59H80N16O10/c1-34(2)27-45(73-55(83)46(29-35-13-5-3-6-14-35)72-51(79)41(60)28-37-21-23-40(76)24-22-37)53(81)74-47(30-36-15-7-4-8-16-36)54(82)70-43(20-12-26-68-59(65)66)57(85)75-33-39-18-10-9-17-38(39)31-48(75)56(84)69-42(19-11-25-67-58(63)64)52(80)71-44(50(62)78)32-49(61)77/h3-10,13-18,21-24,34,41-48,76H,11-12,19-20,25-33,60H2,1-2H3,(H2,61,77)(H2,62,78)(H,69,84)(H,70,82)(H,71,80)(H,72,79)(H,73,83)(H,74,81)(H4,63,64,67)(H4,65,66,68)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
JQNQPKBBTGNLPM-VTWSTLNFSA-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