General Information of the Compound
| Compound ID |
CP0454620
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| Compound Name |
(3S,6S,12S,17Z,20S,23S)-12-[[(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]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-butyl-2,5,11,22-tetraoxo-1,4,10,15,21-pentazatricyclo[21.3.0.06,10]hexacos-17-ene-20-carboxylic acid
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| Structure |
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| Formula |
C69H113N23O16
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| Molecular Weight |
1520.808
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCNC\C=C/C[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=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)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1
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| InChI |
InChI=1S/C69H113N23O16/c1-4-5-15-44-64(104)91-32-14-22-53(91)63(103)86-47(67(107)108)17-7-9-27-75-30-25-46(66(106)92-33-13-21-52(92)62(102)85-44)84-55(95)41(16-6-8-26-70)81-59(99)49(35-40-36-76-38-79-40)88-60(100)50(37-93)89-58(98)48(34-39(2)3)87-56(96)42(18-10-28-77-68(71)72)82-61(101)51-20-12-31-90(51)65(105)45(19-11-29-78-69(73)74)83-57(97)43-23-24-54(94)80-43/h7,9,36,38-39,41-53,75,93H,4-6,8,10-35,37,70H2,1-3H3,(H,76,79)(H,80,94)(H,81,99)(H,82,101)(H,83,97)(H,84,95)(H,85,102)(H,86,103)(H,87,96)(H,88,100)(H,89,98)(H,107,108)(H4,71,72,77)(H4,73,74,78)/b9-7-/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
LCUIXXDDIRJQCZ-CASFSUPTSA-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