General Information of the Compound
| Compound ID |
CP0563450
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| Compound Name |
methyl (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,7S)-2,7-diamino-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-8-oxooctanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
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| Structure |
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| Formula |
C81H125N25O17
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| Molecular Weight |
1721.049
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| Canonical SMILES |
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C81H125N25O17/c1-44(2)38-61(73(118)97-56(14-8-34-93-78(85)86)69(114)101-60(66(84)111)40-46-18-26-50(107)27-19-46)104-70(115)57(15-9-35-94-79(87)88)99-75(120)63(41-47-20-28-51(108)29-21-47)102-67(112)54(82)12-6-7-13-55(83)68(113)103-64(42-48-22-30-52(109)31-23-48)76(121)100-58(16-10-36-95-80(89)90)71(116)105-62(39-45(3)4)74(119)98-59(17-11-37-96-81(91)92)72(117)106-65(77(122)123-5)43-49-24-32-53(110)33-25-49/h18-33,44-45,54-65,107-110H,6-17,34-43,82-83H2,1-5H3,(H2,84,111)(H,97,118)(H,98,119)(H,99,120)(H,100,121)(H,101,114)(H,102,112)(H,103,113)(H,104,115)(H,105,116)(H,106,117)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
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| InChIKey |
WNDGQLLWERMQAP-FZOVYXMCSA-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