General Information of the Compound
| Compound ID |
CP0363147
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| Compound Name |
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-N-[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-phenylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]butanediamide
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| Structure |
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| Formula |
C82H106N18O18
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| Molecular Weight |
1631.858
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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](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C82H106N18O18/c1-45(2)33-54(83)82(118)100-32-16-25-66(100)81(117)98-64(41-69(86)105)78(114)94-60(37-50-26-29-52(102)30-27-50)75(111)96-62(39-67(84)103)77(113)95-61(38-51-42-88-55-24-15-14-23-53(51)55)76(112)97-63(40-68(85)104)79(115)99-65(44-101)80(116)93-59(36-49-21-12-7-13-22-49)72(108)89-43-70(106)90-58(34-46(3)4)74(110)91-56(31-28-47-17-8-5-9-18-47)73(109)92-57(71(87)107)35-48-19-10-6-11-20-48/h5-15,17-24,26-27,29-30,42,45-46,54,56-66,88,101-102H,16,25,28,31-41,43-44,83H2,1-4H3,(H2,84,103)(H2,85,104)(H2,86,105)(H2,87,107)(H,89,108)(H,90,106)(H,91,110)(H,92,109)(H,93,116)(H,94,114)(H,95,113)(H,96,111)(H,97,112)(H,98,117)(H,99,115)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
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| InChIKey |
AVPHPORPNDQSRF-JKWXLMIMSA-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