General Information of the Compound
| Compound ID |
CP0957088
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| Compound Name |
(S)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-(biphenyl-4-yl)propanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C62H91N15O12
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| Molecular Weight |
1238.503
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C62H91N15O12/c1-6-7-17-42(63)58(85)75-27-12-19-48(75)56(83)71-44(30-36(2)3)53(80)70-45(32-41-33-66-35-68-41)54(81)73-47(34-78)55(82)69-43(18-11-26-67-62(64)65)52(79)74-51(37(4)5)60(87)76-28-13-20-49(76)57(84)72-46(59(86)77-29-14-21-50(77)61(88)89)31-38-22-24-40(25-23-38)39-15-9-8-10-16-39/h8-10,15-16,22-25,33,35-37,42-51,78H,6-7,11-14,17-21,26-32,34,63H2,1-5H3,(H,66,68)(H,69,82)(H,70,80)(H,71,83)(H,72,84)(H,73,81)(H,74,79)(H,88,89)(H4,64,65,67)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
JRPMYCWPKZDCHR-RJEWGMQKSA-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