General Information of the Compound
| Compound ID |
CP0412755
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-acetyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]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]1Cc2ccc(O)cc2CN1C(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)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)26-44(71-51(80)43(27-35-14-7-5-8-15-35)70-54(83)47-30-37-21-22-39(76)29-38(37)32-74(47)34(3)75)55(84)72(4)46(28-36-16-9-6-10-17-36)53(82)68-41(19-12-24-66-58(63)64)56(85)73-25-13-20-45(73)52(81)67-40(18-11-23-65-57(61)62)50(79)69-42(49(60)78)31-48(59)77/h5-10,14-17,21-22,29,33,40-47,76H,11-13,18-20,23-28,30-32H2,1-4H3,(H2,59,77)(H2,60,78)(H,67,81)(H,68,82)(H,69,79)(H,70,83)(H,71,80)(H4,61,62,65)(H4,63,64,66)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
TZTOLTZFZRGXBD-YFWBWJTRSA-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