General Information of the Compound
| Compound ID |
CP0405474
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-6-(prop-2-enylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-3-prop-2-enylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C44H72N8O8
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| Molecular Weight |
841.108
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c(CC=C)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNCC=C)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C44H72N8O8/c1-7-15-31-26-30(19-20-37(31)53)27-34(40(55)51-38(29(6)9-3)42(57)50-35(44(59)60)25-28(4)5)49-41(56)36-18-14-24-52(36)43(58)33(17-10-12-21-45)48-39(54)32(46)16-11-13-23-47-22-8-2/h7-8,19-20,26,28-29,32-36,38,47,53H,1-2,9-18,21-25,27,45-46H2,3-6H3,(H,48,54)(H,49,56)(H,50,57)(H,51,55)(H,59,60)/t29-,32-,33-,34-,35-,36-,38-/m0/s1
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| InChIKey |
HENPKZVJQYPDCY-HBZGSTDOSA-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