General Information of the Compound
| Compound ID |
CP0877951
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| Compound Name |
(3R,6S,9S,12R,15S)-6,12-dibenzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-19-nitro-5,8,11,14,17-pentaoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,4,7,10,13,16-benzothiapentazacyclononadecine-3-carboxamide
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| Structure |
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| Formula |
C40H46N12O8S
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| Molecular Weight |
854.951
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C40H46N12O8S/c41-34(53)32-21-61-33-14-13-26(52(59)60)19-27(33)35(54)48-31(18-25-20-44-22-46-25)39(58)50-29(16-23-8-3-1-4-9-23)37(56)47-28(12-7-15-45-40(42)43)36(55)49-30(38(57)51-32)17-24-10-5-2-6-11-24/h1-6,8-11,13-14,19-20,22,28-32H,7,12,15-18,21H2,(H2,41,53)(H,44,46)(H,47,56)(H,48,54)(H,49,55)(H,50,58)(H,51,57)(H4,42,43,45)/t28-,29+,30-,31-,32-/m0/s1
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| InChIKey |
DWZVYIZZTXACDW-RTMXLORFSA-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