General Information of the Compound
| Compound ID |
CP0534836
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| Compound Name |
3-[(3S,6S,9S,12R,15S)-6-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]propanoic acid
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| Structure |
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| Formula |
C39H48N8O8
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| Molecular Weight |
756.861
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(O)=O)C1=O
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| InChI |
InChI=1S/C39H48N8O8/c1-46-31(8-4-18-42-39(40)41)35(52)45-30(22-24-10-13-25-6-2-3-7-26(25)20-24)38(55)47-19-5-9-32(47)36(53)44-29(21-23-11-14-27(48)15-12-23)34(51)43-28(37(46)54)16-17-33(49)50/h2-3,6-7,10-15,20,28-32,48H,4-5,8-9,16-19,21-22H2,1H3,(H,43,51)(H,44,53)(H,45,52)(H,49,50)(H4,40,41,42)/t28-,29+,30-,31-,32-/m0/s1
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| InChIKey |
WOGMXBNPIOFTKS-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