General Information of the Compound
| Compound ID |
CP0336559
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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,2S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-2-methylbutyl]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 |
CC[C@H](C)[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/c1-5-42(4)65(76(116)89-51(22-14-28-86-78(84)85)68(108)90-52(66(83)106)31-43-16-8-6-9-17-43)98-64(105)39-88-67(107)53(32-44-18-10-7-11-19-44)91-74(114)59(40-100)97-73(113)57(36-62(81)103)95-70(110)55(34-46-38-87-50-21-13-12-20-48(46)50)93-71(111)56(35-61(80)102)94-69(109)54(33-45-24-26-47(101)27-25-45)92-72(112)58(37-63(82)104)96-75(115)60-23-15-29-99(60)77(117)49(79)30-41(2)3/h6-13,16-21,24-27,38,41-42,49,51-60,65,87,100-101H,5,14-15,22-23,28-37,39-40,79H2,1-4H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,106)(H,88,107)(H,89,116)(H,90,108)(H,91,114)(H,92,112)(H,93,111)(H,94,109)(H,95,110)(H,96,115)(H,97,113)(H,98,105)(H4,84,85,86)/t42-,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
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| InChIKey |
BYGIEEDZRVUPEC-URDDEDKTSA-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