General Information of the Compound
| Compound ID |
CP0574848
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| Compound Name |
(3R,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S)-27,33-bis[(2S)-butan-2-yl]-21,24,30-tris(3-carbamimidamidopropyl)-18-(hydroxymethyl)-36-[(4-hydroxyphenyl)methyl]-6,12-bis(1H-indol-3-ylmethyl)-15-methyl-9-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
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| Structure |
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| Formula |
C78H116N24O15S
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| Molecular Weight |
1662.006
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C78H116N24O15S/c1-8-41(5)62-74(116)94-53(22-15-29-87-77(82)83)66(108)93-52(21-14-28-86-76(80)81)67(109)99-59(37-103)73(115)91-43(7)65(107)96-57(33-45-35-89-50-19-12-10-17-48(45)50)70(112)97-55(31-40(3)4)69(111)98-58(34-46-36-90-51-20-13-11-18-49(46)51)71(113)100-60(64(79)106)38-118-39-61(105)92-56(32-44-24-26-47(104)27-25-44)72(114)102-63(42(6)9-2)75(117)95-54(68(110)101-62)23-16-30-88-78(84)85/h10-13,17-20,24-27,35-36,40-43,52-60,62-63,89-90,103-104H,8-9,14-16,21-23,28-34,37-39H2,1-7H3,(H2,79,106)(H,91,115)(H,92,105)(H,93,108)(H,94,116)(H,95,117)(H,96,107)(H,97,112)(H,98,111)(H,99,109)(H,100,113)(H,101,110)(H,102,114)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t41-,42-,43+,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-/m0/s1
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| InChIKey |
ZEGNZJNJHFUNKC-NDXANLBPSA-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