General Information of the Compound
| Compound ID |
CP0412753
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3,4-dihydro-1H-naphthalene-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 |
C58H82N16O11
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| Molecular Weight |
1179.395
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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)NC1(CCc2ccccc2C1)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/C58H82N16O11/c1-33(2)28-43(70-51(81)45(29-35-12-5-4-6-13-35)71-50(80)44(67-34(3)75)30-36-19-21-39(76)22-20-36)52(82)73-58(24-23-37-14-7-8-15-38(37)32-58)55(85)72-41(17-10-26-66-57(63)64)54(84)74-27-11-18-46(74)53(83)68-40(16-9-25-65-56(61)62)49(79)69-42(48(60)78)31-47(59)77/h4-8,12-15,19-22,33,40-46,76H,9-11,16-18,23-32H2,1-3H3,(H2,59,77)(H2,60,78)(H,67,75)(H,68,83)(H,69,79)(H,70,81)(H,71,80)(H,72,85)(H,73,82)(H4,61,62,65)(H4,63,64,66)/t40-,41-,42-,43-,44-,45-,46-,58?/m0/s1
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| InChIKey |
KZXPBIGXGGBZGL-MWHQWTMUSA-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