General Information of the Compound
| Compound ID |
CP0192813
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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-{[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]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 |
C78H107N21O18
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| Molecular Weight |
1626.843
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| Canonical SMILES |
CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)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/C78H107N21O18/c1-4-5-21-51(68(108)90-52(23-14-29-86-78(84)85)69(109)91-53(66(83)106)32-43-16-8-6-9-17-43)89-65(105)40-88-67(107)54(33-44-18-10-7-11-19-44)92-75(115)60(41-100)98-74(114)58(37-63(81)103)96-71(111)56(35-46-39-87-50-22-13-12-20-48(46)50)94-72(112)57(36-62(80)102)95-70(110)55(34-45-25-27-47(101)28-26-45)93-73(113)59(38-64(82)104)97-76(116)61-24-15-30-99(61)77(117)49(79)31-42(2)3/h6-13,16-20,22,25-28,39,42,49,51-61,87,100-101H,4-5,14-15,21,23-24,29-38,40-41,79H2,1-3H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,106)(H,88,107)(H,89,105)(H,90,108)(H,91,109)(H,92,115)(H,93,113)(H,94,112)(H,95,110)(H,96,111)(H,97,116)(H,98,114)(H4,84,85,86)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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| InChIKey |
QUHYACYUHCKMEC-WOUDKVOTSA-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