General Information of the Compound
| Compound ID |
CP0953645
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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-(cyclohexylmethyl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-15-isopropyl-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 |
C59H91N15O12
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| Molecular Weight |
1202.47
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](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/C59H91N15O12/c1-4-5-20-39(60)55(82)72-26-13-22-45(72)53(80)68-41(29-36-16-8-6-9-17-36)50(77)67-42(31-38-32-63-34-65-38)51(78)70-44(33-75)52(79)66-40(21-12-25-64-59(61)62)49(76)71-48(35(2)3)57(84)73-27-14-23-46(73)54(81)69-43(30-37-18-10-7-11-19-37)56(83)74-28-15-24-47(74)58(85)86/h7,10-11,18-19,32,34-36,39-48,75H,4-6,8-9,12-17,20-31,33,60H2,1-3H3,(H,63,65)(H,66,79)(H,67,77)(H,68,80)(H,69,81)(H,70,78)(H,71,76)(H,85,86)(H4,61,62,64)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
KWGYQAVWVLRIBO-BHEJXMHWSA-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