General Information of the Compound
| Compound ID |
CP0263412
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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-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]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 |
C78H107N21O17
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| Molecular Weight |
1610.844
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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](C)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/C78H107N21O17/c1-41(2)30-50(79)77(116)99-29-15-23-61(99)76(115)98-60(38-64(82)103)75(114)94-56(34-46-24-26-48(100)27-25-46)72(111)97-59(37-63(81)102)74(113)95-57(35-47-39-87-51-21-13-12-20-49(47)51)73(112)96-58(36-62(80)101)70(109)89-43(5)67(106)93-55(33-45-18-10-7-11-19-45)68(107)88-40-65(104)90-54(31-42(3)4)71(110)91-52(22-14-28-86-78(84)85)69(108)92-53(66(83)105)32-44-16-8-6-9-17-44/h6-13,16-21,24-27,39,41-43,50,52-61,87,100H,14-15,22-23,28-38,40,79H2,1-5H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,105)(H,88,107)(H,89,109)(H,90,104)(H,91,110)(H,92,108)(H,93,106)(H,94,114)(H,95,113)(H,96,112)(H,97,111)(H,98,115)(H4,84,85,86)/t43-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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| InChIKey |
PVZNSVJRAVJCCW-LFEQNSLFSA-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