General Information of the Compound
| Compound ID |
CP0535694
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| Compound Name |
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
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| Structure |
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| Formula |
C41H53N9O7S2
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| Molecular Weight |
848.065
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
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| InChI |
InChI=1S/C41H53N9O7S2/c42-17-7-6-12-31(38(54)48-33(19-25-13-15-27(51)16-14-25)40(56)50-35(23-59)36(44)52)46-41(57)34(20-26-21-45-30-11-5-4-10-28(26)30)49-39(55)32(47-37(53)29(43)22-58)18-24-8-2-1-3-9-24/h1-5,8-11,13-16,21,29,31-35,45,51,58-59H,6-7,12,17-20,22-23,42-43H2,(H2,44,52)(H,46,57)(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t29-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
YCUPKVAZCJGIOV-LXOXETEGSA-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