General Information of the Compound
| Compound ID |
CP0548990
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,5S,8S,14S,16Z)-8-(4-aminobutyl)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]-2-(hydroxymethyl)-5-(1H-imidazol-5-ylmethyl)-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclooctadec-16-ene-14-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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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]1C\C=C/CN([C@@H](CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1)C(=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/C71H110N22O16/c1-4-5-19-48(66(105)92-33-16-25-54(92)64(103)90-52(69(108)109)35-42-17-7-6-8-18-42)86-59(98)45-21-10-12-31-93(55(39-94)65(104)88-50(36-43-37-77-40-81-43)62(101)84-44(20-9-11-28-72)58(97)80-38-57(96)83-45)68(107)51(34-41(2)3)89-60(99)46(22-13-29-78-70(73)74)85-63(102)53-24-15-32-91(53)67(106)49(23-14-30-79-71(75)76)87-61(100)47-26-27-56(95)82-47/h6-8,10,12,17-18,37,40-41,44-55,94H,4-5,9,11,13-16,19-36,38-39,72H2,1-3H3,(H,77,81)(H,80,97)(H,82,95)(H,83,96)(H,84,101)(H,85,102)(H,86,98)(H,87,100)(H,88,104)(H,89,99)(H,90,103)(H,108,109)(H4,73,74,78)(H4,75,76,79)/b12-10-/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
QQXNEKWTYZAZMZ-YLGNQKEUSA-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