General Information of the Compound
| Compound ID |
CP0398244
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C86H133N17O18
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| Molecular Weight |
1693.111
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C86H133N17O18/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-32-70(109)92-51(6)75(111)100-72(54(9)105)84(120)99-68(44-50(4)5)85(121)103-42-27-31-69(103)81(117)96-64(43-49(2)3)78(114)95-67(47-58-48-91-62-29-25-24-28-61(58)62)77(113)93-52(7)76(112)101-71(53(8)104)82(118)98-66(46-57-35-39-60(108)40-36-57)80(116)102-73(55(10)106)83(119)97-65(45-56-33-37-59(107)38-34-56)79(115)94-63(74(87)110)30-26-41-90-86(88)89/h24-25,28-29,33-40,48-55,63-69,71-73,91,104-108H,11-23,26-27,30-32,41-47H2,1-10H3,(H2,87,110)(H,92,109)(H,93,113)(H,94,115)(H,95,114)(H,96,117)(H,97,119)(H,98,118)(H,99,120)(H,100,111)(H,101,112)(H,102,116)(H4,88,89,90)/t51-,52-,53+,54+,55+,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-/m0/s1
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| InChIKey |
GKVDYWUYUGTXNE-QXKHPQEYSA-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