General Information of the Compound
| Compound ID |
CP0039241
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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-cyclohexylethyl]carbamoyl}butyl]carbamoyl}-3-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 |
C78H113N21O18
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| Molecular Weight |
1632.891
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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)NCC(=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/C78H113N21O18/c1-41(2)29-49(79)77(117)99-28-14-22-61(99)76(116)97-59(37-64(82)104)73(113)93-55(33-45-23-25-47(101)26-24-45)70(110)95-57(35-62(80)102)72(112)94-56(34-46-38-87-50-20-12-11-19-48(46)50)71(111)96-58(36-63(81)103)74(114)98-60(40-100)75(115)92-54(32-44-17-9-6-10-18-44)67(107)88-39-65(105)89-53(30-42(3)4)69(109)90-51(21-13-27-86-78(84)85)68(108)91-52(66(83)106)31-43-15-7-5-8-16-43/h6,9-12,17-20,23-26,38,41-43,49,51-61,87,100-101H,5,7-8,13-16,21-22,27-37,39-40,79H2,1-4H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,106)(H,88,107)(H,89,105)(H,90,109)(H,91,108)(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 |
ZNTVLNWGCSOBOP-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