General Information of the Compound
| Compound ID |
CP0039240
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| Compound Name |
(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide
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| Structure |
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| Formula |
C81H111N21O18
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| Molecular Weight |
1666.908
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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)N1CCC[C@H]1C(=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/C81H111N21O18/c1-43(2)32-51(82)79(119)101-30-14-23-63(101)77(117)98-60(40-67(85)107)74(114)93-56(35-47-25-27-49(104)28-26-47)71(111)95-58(38-65(83)105)73(113)94-57(37-48-41-90-52-21-12-11-20-50(48)52)72(112)96-59(39-66(84)106)75(115)100-62(42-103)76(116)99-61(36-46-18-9-6-10-19-46)80(120)102-31-15-24-64(102)78(118)97-55(33-44(3)4)70(110)91-53(22-13-29-89-81(87)88)69(109)92-54(68(86)108)34-45-16-7-5-8-17-45/h5-12,16-21,25-28,41,43-44,51,53-64,90,103-104H,13-15,22-24,29-40,42,82H2,1-4H3,(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H,91,110)(H,92,109)(H,93,114)(H,94,113)(H,95,111)(H,96,112)(H,97,118)(H,98,117)(H,99,116)(H,100,115)(H4,87,88,89)/t51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
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| InChIKey |
WJYPPNGYVFWULF-ITPCREKFSA-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