General Information of the Compound
| Compound ID |
CP0513891
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]carbamoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
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| Structure |
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| Formula |
C44H53N13O6
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| Molecular Weight |
859.993
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
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| InChI |
InChI=1S/C44H53N13O6/c45-17-9-8-16-35(39(47)58)52-41(60)36(18-26-10-2-1-3-11-26)54-42(61)37(19-27-22-49-33-14-6-4-12-30(27)33)55-44(63)57-56-43(62)38(20-28-23-50-34-15-7-5-13-31(28)34)53-40(59)32(46)21-29-24-48-25-51-29/h1-7,10-15,22-25,32,35-38,49-50H,8-9,16-21,45-46H2,(H2,47,58)(H,48,51)(H,52,60)(H,53,59)(H,54,61)(H,56,62)(H2,55,57,63)/t32-,35-,36+,37-,38+/m0/s1
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| InChIKey |
BCSZFYFJCSDJSC-BBMDXEPMSA-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