General Information of the Compound
| Compound ID |
CP0471113
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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)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pent-4-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoyl]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 |
C71H107N19O15
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| Molecular Weight |
1466.755
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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](CC=C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC=C)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/C71H107N19O15/c1-6-9-23-50(69(103)90-35-18-28-56(90)67(101)87-53(70(104)105)37-43-21-11-10-12-22-43)84-65(99)54-26-16-33-88(54)58(92)40-77-59(93)46(24-13-14-31-72)81-64(98)52(38-44-39-75-41-78-44)86-60(94)45(19-7-2)80-63(97)51(36-42(4)5)85-61(95)47(25-15-32-76-71(73)74)82-66(100)55-27-17-34-89(55)68(102)49(20-8-3)83-62(96)48-29-30-57(91)79-48/h7-8,10-12,21-22,39,41-42,45-56H,2-3,6,9,13-20,23-38,40,72H2,1,4-5H3,(H,75,78)(H,77,93)(H,79,91)(H,80,97)(H,81,98)(H,82,100)(H,83,96)(H,84,99)(H,85,95)(H,86,94)(H,87,101)(H,104,105)(H4,73,74,76)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
SDPNPJFEVFGTNT-DMJQPPRDSA-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