General Information of the Compound
| Compound ID |
CP0171869
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
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| Structure |
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| Formula |
C76H104N20O17
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| Molecular Weight |
1569.791
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| Canonical SMILES |
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C76H104N20O17/c1-40(2)29-48(77)75(113)96-28-14-22-60(96)74(112)94-58(37-63(80)101)71(109)89-54(33-44-23-25-46(98)26-24-44)68(106)92-56(35-61(78)99)70(108)91-55(34-45-38-85-49-20-12-11-19-47(45)49)69(107)93-57(36-62(79)100)72(110)95-59(39-97)73(111)90-53(32-43-17-9-6-10-18-43)67(105)88-52(30-41(3)4)66(104)86-50(21-13-27-84-76(82)83)65(103)87-51(64(81)102)31-42-15-7-5-8-16-42/h5-12,15-20,23-26,38,40-41,48,50-60,85,97-98H,13-14,21-22,27-37,39,77H2,1-4H3,(H2,78,99)(H2,79,100)(H2,80,101)(H2,81,102)(H,86,104)(H,87,103)(H,88,105)(H,89,109)(H,90,111)(H,91,108)(H,92,106)(H,93,107)(H,94,112)(H,95,110)(H4,82,83,84)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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| InChIKey |
MTMJZYFKFYKGGP-OSYMYGHISA-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