General Information of the Compound
| Compound ID |
CP0943236
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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-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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| Formula |
C71H110N22O16
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| Molecular Weight |
1527.799
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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)N1Cc2ccccc2C[C@H]1C(=O)O
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| InChI |
InChI=1S/C71H110N22O16/c1-4-5-17-47(67(106)92-31-14-23-54(92)68(107)93-37-42-16-7-6-15-41(42)33-55(93)69(108)109)86-64(103)52-21-12-29-90(52)57(96)36-80-58(97)44(18-8-9-26-72)83-62(101)50(34-43-35-77-39-81-43)88-63(102)51(38-94)89-61(100)49(32-40(2)3)87-59(98)45(19-10-27-78-70(73)74)84-65(104)53-22-13-30-91(53)66(105)48(20-11-28-79-71(75)76)85-60(99)46-24-25-56(95)82-46/h6-7,15-16,35,39-40,44-55,94H,4-5,8-14,17-34,36-38,72H2,1-3H3,(H,77,81)(H,80,97)(H,82,95)(H,83,101)(H,84,104)(H,85,99)(H,86,103)(H,87,98)(H,88,102)(H,89,100)(H,108,109)(H4,73,74,78)(H4,75,76,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
PSNOHNLMFVXQBG-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