General Information of the Compound
| Compound ID |
CP0944656
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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)-15-benzyl-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-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@@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](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
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| InChI |
InChI=1S/C60H87N15O12/c1-4-5-20-40(61)56(83)73-26-13-22-47(73)54(81)69-42(29-36(2)3)51(78)68-43(32-39-33-64-35-66-39)52(79)72-46(34-76)53(80)67-41(21-12-25-65-60(62)63)50(77)70-44(30-37-16-8-6-9-17-37)57(84)74-27-14-23-48(74)55(82)71-45(31-38-18-10-7-11-19-38)58(85)75-28-15-24-49(75)59(86)87/h6-11,16-19,33,35-36,40-49,76H,4-5,12-15,20-32,34,61H2,1-3H3,(H,64,66)(H,67,80)(H,68,78)(H,69,81)(H,70,77)(H,71,82)(H,72,79)(H,86,87)(H4,62,63,65)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
BSUKRXZZCDPRGZ-CUZNLEPHSA-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