General Information of the Compound
| Compound ID |
CP0424701
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| Compound Name |
N-[3-[3-[(2R)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]hexadecanamide
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| Formula |
C81H133N23O18S
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| Molecular Weight |
1749.165
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O
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| InChI |
InChI=1S/C81H133N23O18S/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-36-63(107)89-40-28-41-104-67(111)44-62(79(104)122)123-49-61(69(84)112)102-75(118)58(35-27-39-91-81(87)88)99-71(114)51(3)96-77(120)60(48-105)101-74(117)56(33-24-25-37-82)100-73(116)57(34-26-38-90-80(85)86)98-70(113)50(2)95-65(109)47-94-78(121)68(52(4)106)103-76(119)59(43-54-31-21-18-22-32-54)97-66(110)46-92-64(108)45-93-72(115)55(83)42-53-29-19-17-20-30-53/h17-22,29-32,50-52,55-62,68,105-106H,5-16,23-28,33-49,82-83H2,1-4H3,(H2,84,112)(H,89,107)(H,92,108)(H,93,115)(H,94,121)(H,95,109)(H,96,120)(H,97,110)(H,98,113)(H,99,114)(H,100,116)(H,101,117)(H,102,118)(H,103,119)(H4,85,86,90)(H4,87,88,91)/t50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,62?,68-/m0/s1
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| InChIKey |
TVFRELBLSZIXKF-MMAGAWAJSA-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