General Information of the Compound
| Compound ID |
CP0431246
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| Compound Name |
N-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]acetamide
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| Structure |
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| Formula |
C38H49N9O7
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| Molecular Weight |
743.866
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| Canonical SMILES |
CN1[C@H](CCCNC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
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| InChI |
InChI=1S/C38H49N9O7/c1-23(48)41-17-6-10-32-36(53)45-29(9-5-18-42-38(39)40)35(52)46-30(21-25-11-14-26-7-3-4-8-27(26)19-25)34(51)43-22-33(50)44-31(37(54)47(32)2)20-24-12-15-28(49)16-13-24/h3-4,7-8,11-16,19,29-32,49H,5-6,9-10,17-18,20-22H2,1-2H3,(H,41,48)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H4,39,40,42)/t29-,30-,31+,32+/m0/s1
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| InChIKey |
XTZBBPTXUFEKOS-GASGPIRDSA-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