General Information of the Compound
| Compound ID |
CP0875978
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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-phenylpropanoic acid
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| Structure |
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| Formula |
C70H110N22O16
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| Molecular Weight |
1515.788
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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](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C70H110N22O16/c1-4-5-18-46(66(105)92-32-15-24-54(92)65(104)88-50(68(107)108)34-41-16-7-6-8-17-41)85-63(102)52-22-13-30-90(52)56(95)37-79-57(96)43(19-9-10-27-71)82-61(100)49(35-42-36-76-39-80-42)87-62(101)51(38-93)89-60(99)48(33-40(2)3)86-58(97)44(20-11-28-77-69(72)73)83-64(103)53-23-14-31-91(53)67(106)47(21-12-29-78-70(74)75)84-59(98)45-25-26-55(94)81-45/h6-8,16-17,36,39-40,43-54,93H,4-5,9-15,18-35,37-38,71H2,1-3H3,(H,76,80)(H,79,96)(H,81,94)(H,82,100)(H,83,103)(H,84,98)(H,85,102)(H,86,97)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,72,73,77)(H4,74,75,78)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
SZPHIGTVCQCUOM-NZPOSQPQSA-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