General Information of the Compound
| Compound ID |
CP0098455
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| Compound Name |
(2R,3R,4S)-N-[(1S)-1-[(1H-1,3-benzodiazol-2-ylmethyl)carbamoyl]-2-methylpropyl]-3-hydroxy-4-[(2S)-2-[3-(4-hydroxyphenyl)propanamido]-3,3-dimethylbutanamido]-2-{[(4-methoxyphenyl)methyl]amino}-5-phenylpentanamide
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| Structure |
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| Formula |
C47H59N7O7
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| Molecular Weight |
834.031
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| Canonical SMILES |
COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccc(O)cc2)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc2nc3ccccc3[nH]2)cc1
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| InChI |
InChI=1S/C47H59N7O7/c1-29(2)40(44(58)49-28-38-50-35-14-10-11-15-36(35)51-38)54-45(59)41(48-27-32-18-23-34(61-6)24-19-32)42(57)37(26-31-12-8-7-9-13-31)52-46(60)43(47(3,4)5)53-39(56)25-20-30-16-21-33(55)22-17-30/h7-19,21-24,29,37,40-43,48,55,57H,20,25-28H2,1-6H3,(H,49,58)(H,50,51)(H,52,60)(H,53,56)(H,54,59)/t37-,40-,41+,42+,43+/m0/s1
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| InChIKey |
FAIIVIDGNVSFLA-HPPJSWTHSA-N
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| CAS |
154030-79-2
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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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