General Information of the Compound
| Compound ID |
CP0495404
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,16E,19S)-19-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-14-methyl-5-(2-methylpropyl)-3,6,9,20-tetraoxo-1,4,7,10,14-pentazacycloicos-16-ene-11-carbonyl]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 |
C70H113N21O16
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| Molecular Weight |
1504.805
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(C)C\C=C\C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C70H113N21O16/c1-5-6-20-49(67(105)91-35-17-26-54(91)66(104)87-51(68(106)107)38-42-18-8-7-9-19-42)85-65(103)53-25-16-34-90(53)56(94)39-78-57(95)43(21-10-12-30-71)80-62(100)48-29-36-89(4)33-13-11-22-44(81-59(97)45(23-14-31-76-69(72)73)83-61(99)47-27-28-55(93)79-47)58(96)82-46(24-15-32-77-70(74)75)60(98)86-50(37-41(2)3)63(101)88-52(40-92)64(102)84-48/h7-9,11,13,18-19,41,43-54,92H,5-6,10,12,14-17,20-40,71H2,1-4H3,(H,78,95)(H,79,93)(H,80,100)(H,81,97)(H,82,96)(H,83,99)(H,84,102)(H,85,103)(H,86,98)(H,87,104)(H,88,101)(H,106,107)(H4,72,73,76)(H4,74,75,77)/b13-11+/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
UWROBACMIRCHNR-KXRJWDNWSA-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