General Information of the Compound
| Compound ID |
CP0192812
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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}-4-(carbamoylamino)butyl]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 |
C78H106N20O19
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| Molecular Weight |
1627.827
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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](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C78H106N20O19/c1-41(2)29-49(79)77(116)98-28-14-22-61(98)76(115)96-59(37-64(82)103)73(112)92-55(33-45-23-25-47(100)26-24-45)70(109)94-57(35-62(80)101)72(111)93-56(34-46-38-86-50-20-12-11-19-48(46)50)71(110)95-58(36-63(81)102)74(113)97-60(40-99)75(114)91-54(32-44-17-9-6-10-18-44)67(106)87-39-65(104)88-53(30-42(3)4)69(108)89-51(21-13-27-85-78(84)117)68(107)90-52(66(83)105)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,38,41-42,49,51-61,86,99-100H,13-14,21-22,27-37,39-40,79H2,1-4H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,105)(H,87,106)(H,88,104)(H,89,108)(H,90,107)(H,91,114)(H,92,112)(H,93,111)(H,94,109)(H,95,110)(H,96,115)(H,97,113)(H3,84,85,117)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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| InChIKey |
BWTFWRFVSUASLT-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