General Information of the Compound
| Compound ID |
CP0862000
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| Compound Name |
(2S,5S,8R,11S,14S,17S)-8-((1H-indol-3-yl)methyl)-17,21-diamino-2-(3-amino-3-oxopropyl)-11-benzyl-5-isobutyl-14-(naphthalen-1-ylmethyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazahenicosan-1-oic acid
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| Structure |
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| Formula |
C50H63N9O8
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| Molecular Weight |
918.109
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
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| InChI |
InChI=1S/C50H63N9O8/c1-30(2)25-40(46(62)55-39(50(66)67)22-23-44(53)60)57-49(65)43(28-34-29-54-38-21-9-8-19-36(34)38)59-47(63)41(26-31-13-4-3-5-14-31)58-48(64)42(56-45(61)37(52)20-10-11-24-51)27-33-17-12-16-32-15-6-7-18-35(32)33/h3-9,12-19,21,29-30,37,39-43,54H,10-11,20,22-28,51-52H2,1-2H3,(H2,53,60)(H,55,62)(H,56,61)(H,57,65)(H,58,64)(H,59,63)(H,66,67)/t37-,39-,40-,41-,42-,43+/m0/s1
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| InChIKey |
HTCGERLICUQAHJ-OCQQJKEXSA-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