General Information of the Compound
| Compound ID |
CP0461773
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| Compound Name |
(3S,6S,8Z,11S,14S,17S)-6-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-1-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-14-benzyl-3-butyl-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carboxylic acid
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| Structure |
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| Formula |
C73H113N23O17
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| Molecular Weight |
1584.851
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](C\C=C/C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)N1CCC[C@H]1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1
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| InChI |
InChI=1S/C73H113N23O17/c1-4-5-19-49-69(110)95-32-16-26-56(95)68(109)92-52(35-42-17-7-6-8-18-42)65(106)89-50(70(111)112)22-10-9-20-46(61(102)88-49)85-58(99)38-82-60(101)45(21-11-12-29-74)87-66(107)53(36-43-37-79-40-83-43)91-67(108)54(39-97)93-64(105)51(34-41(2)3)90-62(103)47(24-14-31-81-72(77)78)94-73(113)96-33-15-25-55(96)59(100)44(23-13-30-80-71(75)76)86-63(104)48-27-28-57(98)84-48/h6-10,17-18,37,40-41,44-56,97H,4-5,11-16,19-36,38-39,74H2,1-3H3,(H,79,83)(H,82,101)(H,84,98)(H,85,99)(H,86,104)(H,87,107)(H,88,102)(H,89,106)(H,90,103)(H,91,108)(H,92,109)(H,93,105)(H,94,113)(H,111,112)(H4,75,76,80)(H4,77,78,81)/b10-9-/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
MIGMMTGODGEWMQ-SFOXZJNXSA-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