General Information of the Compound
| Compound ID |
CP0537853
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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]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C80H132N16O18
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| Molecular Weight |
1606.03
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)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](C)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/C80H132N16O18/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-30-63(102)92-64(47(6)7)75(110)95-67(52(12)99)78(113)91-61(42-46(4)5)79(114)96-40-27-29-62(96)74(109)88-58(41-45(2)3)71(106)86-48(8)69(104)85-49(9)70(105)93-65(50(10)97)76(111)90-60(44-54-33-37-56(101)38-34-54)73(108)94-66(51(11)98)77(112)89-59(43-53-31-35-55(100)36-32-53)72(107)87-57(68(81)103)28-26-39-84-80(82)83/h31-38,45-52,57-62,64-67,97-101H,13-30,39-44H2,1-12H3,(H2,81,103)(H,85,104)(H,86,106)(H,87,107)(H,88,109)(H,89,112)(H,90,111)(H,91,113)(H,92,102)(H,93,105)(H,94,108)(H,95,110)(H4,82,83,84)/t48-,49-,50+,51+,52+,57-,58-,59-,60-,61-,62-,64-,65-,66-,67-/m0/s1
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| InChIKey |
MOMNGMFDYHUJAN-OGSWYHKSSA-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