General Information of the Compound
| Compound ID |
CP0171867
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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)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]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 |
C82H115N21O18
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| Molecular Weight |
1682.951
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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)N[C@@H](CC(C)C)C(=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/C82H115N21O18/c1-43(2)31-52(83)81(121)103-30-16-24-65(103)80(120)101-63(40-68(86)108)77(117)96-59(36-48-25-27-50(105)28-26-48)74(114)99-61(38-66(84)106)76(116)98-60(37-49-41-91-53-22-14-13-21-51(49)53)75(115)100-62(39-67(85)107)78(118)102-64(42-104)79(119)97-58(35-47-19-11-8-12-20-47)73(113)95-57(33-45(5)6)72(112)94-56(32-44(3)4)71(111)92-54(23-15-29-90-82(88)89)70(110)93-55(69(87)109)34-46-17-9-7-10-18-46/h7-14,17-22,25-28,41,43-45,52,54-65,91,104-105H,15-16,23-24,29-40,42,83H2,1-6H3,(H2,84,106)(H2,85,107)(H2,86,108)(H2,87,109)(H,92,111)(H,93,110)(H,94,112)(H,95,113)(H,96,117)(H,97,119)(H,98,116)(H,99,114)(H,100,115)(H,101,120)(H,102,118)(H4,88,89,90)/t52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
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| InChIKey |
VBZWHVKGYGUTMS-WMUCSEKPSA-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