General Information of the Compound
| Compound ID |
CP0955252
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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)-3-benzyl-12-(3-guanidinopropyl)-9-(hydroxymethyl)-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 |
C60H87N15O12
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| Molecular Weight |
1210.449
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(Cc1ccccc1)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/C60H87N15O12/c1-5-6-21-40(61)54(82)73-27-15-24-46(73)53(81)72-60(4,32-38-19-11-8-12-20-38)58(87)70-42(31-39-33-64-35-66-39)50(78)69-44(34-76)51(79)67-41(22-13-26-65-59(62)63)49(77)71-48(36(2)3)56(84)74-28-14-23-45(74)52(80)68-43(30-37-17-9-7-10-18-37)55(83)75-29-16-25-47(75)57(85)86/h7-12,17-20,33,35-36,40-48,76H,5-6,13-16,21-32,34,61H2,1-4H3,(H,64,66)(H,67,79)(H,68,80)(H,69,78)(H,70,87)(H,71,77)(H,72,81)(H,85,86)(H4,62,63,65)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,60-/m0/s1
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| InChIKey |
FMSRRVOJFSAXHJ-YRUIFXMOSA-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