General Information of the Compound
| Compound ID |
CP0865444
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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-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-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-(benzo[b]thiophen-3-yl)propanoic acid
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| Structure |
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| Formula |
C72H110N22O16S
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| Molecular Weight |
1571.877
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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](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)O
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| InChI |
InChI=1S/C72H110N22O16S/c1-4-5-16-47(68(107)94-31-14-22-55(94)67(106)90-51(70(109)110)33-41-38-111-56-23-7-6-15-43(41)56)87-65(104)53-20-12-29-92(53)58(97)36-81-59(98)44(17-8-9-26-73)84-63(102)50(34-42-35-78-39-82-42)89-64(103)52(37-95)91-62(101)49(32-40(2)3)88-60(99)45(18-10-27-79-71(74)75)85-66(105)54-21-13-30-93(54)69(108)48(19-11-28-80-72(76)77)86-61(100)46-24-25-57(96)83-46/h6-7,15,23,35,38-40,44-55,95H,4-5,8-14,16-22,24-34,36-37,73H2,1-3H3,(H,78,82)(H,81,98)(H,83,96)(H,84,102)(H,85,105)(H,86,100)(H,87,104)(H,88,99)(H,89,103)(H,90,106)(H,91,101)(H,109,110)(H4,74,75,79)(H4,76,77,80)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
LLNWPIRBYFINCK-UNXHKMKHSA-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