General Information of the Compound
| Compound ID |
CP0512527
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| Compound Name |
N-[3-[3-[(2R)-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]-3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]hexadecanamide
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| Formula |
C81H133N21O18S
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| Molecular Weight |
1721.151
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](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(=O)N[C@@H](CCCCN)C(N)=O)C1=O
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| InChI |
InChI=1S/C81H133N21O18S/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-37-64(105)88-41-29-42-102-68(109)45-63(80(102)120)121-50-62(78(118)96-57(70(85)110)34-24-26-38-82)100-72(112)52(3)94-77(117)61(49-103)99-75(115)58(35-25-27-39-83)98-74(114)59(36-28-40-89-81(86)87)97-71(111)51(2)93-66(107)48-92-79(119)69(53(4)104)101-76(116)60(44-55-32-21-18-22-33-55)95-67(108)47-90-65(106)46-91-73(113)56(84)43-54-30-19-17-20-31-54/h17-22,30-33,51-53,56-63,69,103-104H,5-16,23-29,34-50,82-84H2,1-4H3,(H2,85,110)(H,88,105)(H,90,106)(H,91,113)(H,92,119)(H,93,107)(H,94,117)(H,95,108)(H,96,118)(H,97,111)(H,98,114)(H,99,115)(H,100,112)(H,101,116)(H4,86,87,89)/t51-,52-,53+,56-,57-,58-,59-,60-,61-,62-,63?,69-/m0/s1
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| InChIKey |
CZGMMSJLNUHBJZ-ZKWURJJSSA-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