General Information of the Compound
| Compound ID |
CP0393936
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(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]pent-4-enoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C72H110N22O16
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| Molecular Weight |
1539.81
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC=C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC=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/C72H110N22O16/c1-4-7-22-49(68(107)94-36-17-28-56(94)66(105)90-52(70(109)110)37-42-20-9-8-10-21-42)88-65(104)55-27-16-34-92(55)67(106)48(19-6-3)86-60(99)45(23-11-12-31-73)84-62(101)51(38-43-39-78-41-81-43)89-63(102)53(40-95)91-58(97)44(18-5-2)83-59(98)46(24-13-32-79-71(74)75)85-64(103)54-26-15-35-93(54)69(108)50(25-14-33-80-72(76)77)87-61(100)47-29-30-57(96)82-47/h5-6,8-10,20-21,39,41,44-56,95H,2-4,7,11-19,22-38,40,73H2,1H3,(H,78,81)(H,82,96)(H,83,98)(H,84,101)(H,85,103)(H,86,99)(H,87,100)(H,88,104)(H,89,102)(H,90,105)(H,91,97)(H,109,110)(H4,74,75,79)(H4,76,77,80)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
PSYWAFVSCSTZFG-HBKJHRGCSA-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