General Information of the Compound
| Compound ID |
CP0471112
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopent-4-enoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C69H108N22O15
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| Molecular Weight |
1485.762
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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)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC=C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C69H108N22O15/c1-4-7-22-47(65(103)91-34-17-28-54(91)64(102)87-50(67(105)106)35-41-20-9-8-10-21-41)85-62(100)52-26-15-32-89(52)55(93)38-79-57(95)45(23-11-12-29-70)82-60(98)49(36-42-37-76-40-80-42)86-61(99)51(39-92)88-58(96)44(19-6-3)81-59(97)46(24-13-30-77-68(72)73)83-63(101)53-27-16-33-90(53)66(104)48(25-14-31-78-69(74)75)84-56(94)43(71)18-5-2/h5-6,8-10,20-21,37,40,43-54,92H,2-4,7,11-19,22-36,38-39,70-71H2,1H3,(H,76,80)(H,79,95)(H,81,97)(H,82,98)(H,83,101)(H,84,94)(H,85,100)(H,86,99)(H,87,102)(H,88,96)(H,105,106)(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 |
ZYQXEQWRJPBIOU-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