General Information of the Compound
| Compound ID |
CP0953641
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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-3-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C57H89N15O12
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| Molecular Weight |
1176.432
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(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](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C57H89N15O12/c1-7-8-18-37(58)51(79)70-24-14-21-43(70)50(78)69-57(6,29-33(2)3)55(84)67-39(28-36-30-61-32-63-36)47(75)66-41(31-73)48(76)64-38(19-12-23-62-56(59)60)46(74)68-45(34(4)5)53(81)71-25-13-20-42(71)49(77)65-40(27-35-16-10-9-11-17-35)52(80)72-26-15-22-44(72)54(82)83/h9-11,16-17,30,32-34,37-45,73H,7-8,12-15,18-29,31,58H2,1-6H3,(H,61,63)(H,64,76)(H,65,77)(H,66,75)(H,67,84)(H,68,74)(H,69,78)(H,82,83)(H4,59,60,62)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,57-/m0/s1
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| InChIKey |
JSMKGULQUXOQQZ-JSHGDEIRSA-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