General Information of the Compound
| Compound ID |
CP0880505
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| Compound Name |
(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
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| Structure |
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| Formula |
C81H107N19O18S
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| Molecular Weight |
1666.929
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C81H107N19O18S/c1-44(101)69-79(117)96-62(39-53-41-88-55-20-10-9-19-54(53)55)76(114)92-57(26-28-65(83)104)72(110)97-64(43-119-34-30-59(90-46(3)103)73(111)91-58(74(112)99-69)27-29-66(84)105)77(115)93-60(37-47-22-24-49-15-5-7-17-51(49)35-47)75(113)94-61(38-48-23-25-50-16-6-8-18-52(50)36-48)78(116)100-81(4,31-12-13-32-82)80(118)98-56(21-11-14-33-87-45(2)102)71(109)95-63(40-67(85)106)70(108)89-42-68(86)107/h5-10,15-20,22-25,35-36,41,44,56-64,69,88,101H,11-14,21,26-34,37-40,42-43,82H2,1-4H3,(H2,83,104)(H2,84,105)(H2,85,106)(H2,86,107)(H,87,102)(H,89,108)(H,90,103)(H,91,111)(H,92,114)(H,93,115)(H,94,113)(H,95,109)(H,96,117)(H,97,110)(H,98,118)(H,99,112)(H,100,116)/t44-,56+,57+,58+,59+,60+,61+,62+,63+,64+,69+,81+/m1/s1
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| InChIKey |
LZQFSMQRYQELJM-SYCRBBGNSA-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