General Information of the Compound
| Compound ID |
CP0562848
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| Compound Name |
4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide
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| Formula |
C71H86F2N10O9S
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| Molecular Weight |
1293.593
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| Canonical SMILES |
CN(C)CCCC[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSCCNC(=O)[C@H](Cc2ccc(cc2)-c2ccc(cc2)C(N)=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C1=O)c1ccccc1
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| InChI |
InChI=1S/C71H86F2N10O9S/c1-70(2,3)39-56-64(87)76-54(23-15-16-33-79(4)5)67(90)83-44-71(72,73)40-60(83)69(92)81-41-52-22-14-13-21-51(52)37-57(81)65(88)77-55(35-46-24-26-48(27-25-46)49-28-30-50(31-29-49)62(74)85)63(86)75-32-34-93-43-61(84)80(6)59(36-45-17-9-7-10-18-45)68(91)82-42-53(38-58(82)66(89)78-56)47-19-11-8-12-20-47/h7-14,17-22,24-31,53-60H,15-16,23,32-44H2,1-6H3,(H2,74,85)(H,75,86)(H,76,87)(H,77,88)(H,78,89)/t53-,54+,55+,56+,57+,58+,59+,60+/m1/s1
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| InChIKey |
FAQPVJFPFBSWKT-ITRLQRRMSA-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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