General Information of the Compound
| Compound ID |
CP0393937
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[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]-4-methylpentanoyl]amino]pent-4-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]pent-4-enoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C72H112N22O15
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| Molecular Weight |
1525.827
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC=C)NC(=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](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/C72H112N22O15/c1-6-9-23-50(68(106)94-35-18-28-56(94)67(105)92-54(70(108)109)37-43-21-11-10-12-22-43)88-60(98)45(19-7-2)84-58(96)40-81-59(97)47(24-13-14-31-73)86-65(103)53(38-44-39-78-41-82-44)91-61(99)46(20-8-3)85-64(102)52(36-42(4)5)90-62(100)48(25-15-32-79-71(74)75)87-66(104)55-27-17-34-93(55)69(107)51(26-16-33-80-72(76)77)89-63(101)49-29-30-57(95)83-49/h7-8,10-12,21-22,39,41-42,45-56H,2-3,6,9,13-20,23-38,40,73H2,1,4-5H3,(H,78,82)(H,81,97)(H,83,95)(H,84,96)(H,85,102)(H,86,103)(H,87,104)(H,88,98)(H,89,101)(H,90,100)(H,91,99)(H,92,105)(H,108,109)(H4,74,75,79)(H4,76,77,80)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
MBSQLJHXZUQLSS-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