General Information of the Compound
| Compound ID |
CP0460309
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| Compound Name |
(7R,10S,16S,19S,22R,25S,31R,34S,40S,43S,46R,49S,52S,55R)-7-acetamido-10,28,34,52-tetrabenzyl-19,25,43,49-tetrakis(3-carbamimidamidopropyl)-8,11,17,20,23,26,29,32,35,41,44,47,50,53-tetradecaoxo-22,46-bis(sulfanylmethyl)-5,57,62-trithia-9,12,18,21,24,27,30,33,36,42,45,48,51,54-tetradecazapentacyclo[29.29.3.13,59.012,16.036,40]tetrahexaconta-1,3(64),59-triene-55-carboxamide
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| Structure |
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| Formula |
C96H134N28O16S5
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| Molecular Weight |
2096.643
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| Canonical SMILES |
CC(=O)N[C@H]1CSCc2cc3CSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CSCc(c2)c3)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C96H134N28O16S5/c1-55(125)110-74-53-144-50-61-40-60-41-62(42-61)51-145-54-75(122-84(132)68(44-57-22-8-3-9-23-57)116-80(128)64(29-15-35-107-94(100)101)112-86(134)72(48-142)120-81(129)65(30-16-36-108-95(102)103)113-89(137)76-32-18-38-123(76)91(139)69(117-87(74)135)45-58-24-10-4-11-25-58)88(136)118-70(46-59-26-12-5-13-27-59)92(140)124-39-19-33-77(124)90(138)114-66(31-17-37-109-96(104)105)82(130)119-71(47-141)85(133)111-63(28-14-34-106-93(98)99)79(127)115-67(43-56-20-6-2-7-21-56)83(131)121-73(78(97)126)52-143-49-60/h2-13,20-27,40-42,63-77,141-142H,14-19,28-39,43-54H2,1H3,(H2,97,126)(H,110,125)(H,111,133)(H,112,134)(H,113,137)(H,114,138)(H,115,127)(H,116,128)(H,117,135)(H,118,136)(H,119,130)(H,120,129)(H,121,131)(H,122,132)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t63-,64-,65-,66-,67-,68?,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
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| InChIKey |
JLHHXWKIPFZUPR-ZDAXMNLSSA-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