General Information of the Compound
| Compound ID |
CP0446912
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| Compound Name |
(3S,6S,12S,14Z,17S,20S)-12-[[(2R)-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-2,5,11,19-tetraoxo-1,4,10,18-tetrazatricyclo[18.3.0.06,10]tricos-14-ene-17-carboxylic acid
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| Structure |
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| Formula |
C67H108N22O16
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| Molecular Weight |
1477.739
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C\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/C67H108N22O16/c1-4-5-15-42-62(101)89-31-14-23-51(89)61(100)83-45(65(104)105)18-7-6-17-43(63(102)88-30-13-22-50(88)60(99)82-42)80-53(92)39(16-8-9-26-68)78-57(96)47(33-38-34-73-36-76-38)85-58(97)48(35-90)86-56(95)46(32-37(2)3)84-54(93)40(19-10-27-74-66(69)70)79-59(98)49-21-12-29-87(49)64(103)44(20-11-28-75-67(71)72)81-55(94)41-24-25-52(91)77-41/h6-7,34,36-37,39-51,90H,4-5,8-33,35,68H2,1-3H3,(H,73,76)(H,77,91)(H,78,96)(H,79,98)(H,80,92)(H,81,94)(H,82,99)(H,83,100)(H,84,93)(H,85,97)(H,86,95)(H,104,105)(H4,69,70,74)(H4,71,72,75)/b7-6-/t39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
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| InChIKey |
HQRYNSJXPXVUBY-BQELOSIBSA-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