General Information of the Compound
| Compound ID |
CP0533503
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| Compound Name |
4-[4-[[(3S,9S,16S,19S,21S,25S,34S,37S)-25-benzyl-16-(2,2-dimethylpropyl)-5,5-difluoro-26-methyl-2,8,15,18,24,27,33,36-octaoxo-21-phenyl-29-thia-1,7,14,17,23,26,32,35-octazahexacyclo[35.8.0.03,7.09,14.019,23.039,44]pentatetraconta-39,41,43-trien-34-yl]methyl]phenyl]benzamide
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| Formula |
C69H79F2N9O9S
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| Molecular Weight |
1248.508
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| Canonical SMILES |
CN1[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC(C)(C)C)C(=O)N2CCCC[C@H]2C(=O)N2CC(F)(F)C[C@H]2C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccc(cc2)-c2ccc(cc2)C(N)=O)C(=O)NCCSCC1=O)c1ccccc1
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| InChI |
InChI=1S/C69H79F2N9O9S/c1-68(2,3)37-53-64(86)77-31-14-13-21-54(77)65(87)80-42-69(70,71)38-58(80)67(89)78-39-50-20-12-11-19-49(50)35-55(78)62(84)74-52(33-44-22-24-46(25-23-44)47-26-28-48(29-27-47)60(72)82)61(83)73-30-32-90-41-59(81)76(4)57(34-43-15-7-5-8-16-43)66(88)79-40-51(36-56(79)63(85)75-53)45-17-9-6-10-18-45/h5-12,15-20,22-29,51-58H,13-14,21,30-42H2,1-4H3,(H2,72,82)(H,73,83)(H,74,84)(H,75,85)/t51-,52+,53+,54+,55+,56+,57+,58+/m1/s1
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| InChIKey |
MYWJUCBOFWVIHA-SZNGFNMTSA-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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