General Information of the Compound
| Compound ID |
CP0384470
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| Compound Name |
2-[((S)-3-{3-[5-(6-tert-Butoxycarbonylamino-hexanoylamino)-3,7-bis-(3-oxo-propyl)-adamantan-1-yl]-propionylamino}-3-carboxy-propyl)-hydroxy-phosphinoylmethyl]-pentanedioic acid
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| Structure |
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| Formula |
C40H64N3O14P
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| Molecular Weight |
841.933
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| Canonical SMILES |
CC(C)(C)OC(=O)NCCCCCC(=O)NC12CC3(CCC=O)CC(CCC=O)(CC(CCC(=O)N[C@@H](CCP(O)(=O)CC(CCC(O)=O)C(O)=O)C(O)=O)(C3)C1)C2
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| InChI |
InChI=1S/C40H64N3O14P/c1-36(2,3)57-35(54)41-17-6-4-5-9-31(47)43-40-25-37(14-7-18-44)22-38(26-40,15-8-19-45)24-39(23-37,27-40)16-12-30(46)42-29(34(52)53)13-20-58(55,56)21-28(33(50)51)10-11-32(48)49/h18-19,28-29H,4-17,20-27H2,1-3H3,(H,41,54)(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,55,56)/t28?,29-,37?,38?,39?,40?/m0/s1
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| InChIKey |
XKCKAVHIPJZGAK-QEMQVQSXSA-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