General Information of the Compound
| Compound ID |
CP0039239
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| Compound Name |
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}pentyl]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]-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}butanediamide
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| Structure |
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| Formula |
C78H107N19O18
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| Molecular Weight |
1598.829
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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](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C78H107N19O18/c1-42(2)30-50(80)78(115)97-29-15-23-62(97)77(114)95-60(38-65(83)102)74(111)91-56(34-46-24-26-48(99)27-25-46)71(108)93-58(36-63(81)100)73(110)92-57(35-47-39-85-51-21-12-11-20-49(47)51)72(109)94-59(37-64(82)101)75(112)96-61(41-98)76(113)90-55(33-45-18-9-6-10-19-45)68(105)86-40-66(103)87-54(31-43(3)4)70(107)88-52(22-13-14-28-79)69(106)89-53(67(84)104)32-44-16-7-5-8-17-44/h5-12,16-21,24-27,39,42-43,50,52-62,85,98-99H,13-15,22-23,28-38,40-41,79-80H2,1-4H3,(H2,81,100)(H2,82,101)(H2,83,102)(H2,84,104)(H,86,105)(H,87,103)(H,88,107)(H,89,106)(H,90,113)(H,91,111)(H,92,110)(H,93,108)(H,94,109)(H,95,114)(H,96,112)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
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| InChIKey |
GBJYLJSQDWNRJW-RKNDTPCJSA-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