General Information of the Compound
| Compound ID |
CP0909463
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| Compound Name |
(S)-2-((S)-1-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1,6-diamino-18-(4-aminobutyl)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-3-(4-(benzyloxy)phenyl)propanoic acid
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| Structure |
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| Formula |
C61H92N16O13
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| Molecular Weight |
1257.506
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
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| InChI |
InChI=1S/C61H92N16O13/c1-4-5-17-44(59(87)77-28-13-20-50(77)58(86)74-47(60(88)89)30-38-21-23-41(24-22-38)90-35-39-14-7-6-8-15-39)71-57(85)49-19-12-27-76(49)51(79)33-68-53(81)43(18-9-10-25-62)70-55(83)46(31-40-32-66-36-69-40)73-56(84)48(34-78)75-54(82)45(29-37(2)3)72-52(80)42(63)16-11-26-67-61(64)65/h6-8,14-15,21-24,32,36-37,42-50,78H,4-5,9-13,16-20,25-31,33-35,62-63H2,1-3H3,(H,66,69)(H,68,81)(H,70,83)(H,71,85)(H,72,80)(H,73,84)(H,74,86)(H,75,82)(H,88,89)(H4,64,65,67)/t42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
LZLUPDJWEUDTOU-YKPIBRNVSA-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